GENERAL INFO

Title: 000039049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -943.964232111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 2.7573 -3.3640 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4949 -144.4937 -135.4241 1.3273 -5.5089 7.2925

JOB |

Energies

Energy Value Units
SCF Done: -943.964252642 Eh
Zero-point correction 0.405002 Eh
Thermal correction to Energy 0.427224 Eh
Thermal correction to Enthalpy 0.428168 Eh
Thermal correction to Gibbs Free Energy 0.353889 Eh
Sum of electronic and zero-point Energies -943.559251 Eh
Sum of electronic and thermal Energies -943.537029 Eh
Sum of electronic and thermal Enthalpies -943.536085 Eh
Sum of electronic and thermal Free Energies -943.610363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2085 2.7044 3.4006 4.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8832 -144.0543 -135.6823 -2.6568 -6.3002 -7.1443

Report data Creative Commons License
This HTML file Creative Commons License