GENERAL INFO

Title: 000066904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.838521666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8449 0.3736 1.7541 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6049 -54.3472 -62.6460 -2.5356 -2.6123 -1.8096

JOB |

Energies

Energy Value Units
SCF Done: -440.838519926 Eh
Zero-point correction 0.174162 Eh
Thermal correction to Energy 0.184405 Eh
Thermal correction to Enthalpy 0.185349 Eh
Thermal correction to Gibbs Free Energy 0.138206 Eh
Sum of electronic and zero-point Energies -440.664358 Eh
Sum of electronic and thermal Energies -440.654115 Eh
Sum of electronic and thermal Enthalpies -440.653171 Eh
Sum of electronic and thermal Free Energies -440.700314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 0.1716 1.7604 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8050 -53.8634 -62.7955 -2.8280 -3.2578 -0.7923

Report data Creative Commons License
This HTML file Creative Commons License