GENERAL INFO

Title: 000019033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 O 1
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: -1058.07994181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3231 0.6993 0.2038 0.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2793 -140.1680 -151.1082 -3.3401 -0.7358 -2.7622

JOB |

Energies

Energy Value Units
SCF Done: -1058.07993453 Eh
Zero-point correction 0.424064 Eh
Thermal correction to Energy 0.446794 Eh
Thermal correction to Enthalpy 0.447739 Eh
Thermal correction to Gibbs Free Energy 0.368684 Eh
Sum of electronic and zero-point Energies -1057.655870 Eh
Sum of electronic and thermal Energies -1057.633140 Eh
Sum of electronic and thermal Enthalpies -1057.632196 Eh
Sum of electronic and thermal Free Energies -1057.711251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -0.6934 -0.1945 0.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0941 -140.3479 -151.0603 3.5804 0.6639 -2.8775

Report data Creative Commons License
This HTML file Creative Commons License