GENERAL INFO

Title: 000056501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.08385186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0309 -0.7188 -1.9409 2.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9114 -127.2330 -146.0315 -9.3133 -11.2539 -0.3145

JOB |

Energies

Energy Value Units
SCF Done: -1056.08386863 Eh
Zero-point correction 0.406850 Eh
Thermal correction to Energy 0.430699 Eh
Thermal correction to Enthalpy 0.431643 Eh
Thermal correction to Gibbs Free Energy 0.349386 Eh
Sum of electronic and zero-point Energies -1055.677019 Eh
Sum of electronic and thermal Energies -1055.653170 Eh
Sum of electronic and thermal Enthalpies -1055.652226 Eh
Sum of electronic and thermal Free Energies -1055.734483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0859 -0.8879 -1.8076 2.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6901 -127.6341 -145.1012 -10.4921 -10.6373 -1.6118

Report data Creative Commons License
This HTML file Creative Commons License