GENERAL INFO

Title: 000006672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
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: -514.715166285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7174 -0.0016 0.0066 4.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2275 -57.9641 -65.6027 0.0001 0.0232 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -514.715166322 Eh
Zero-point correction 0.155161 Eh
Thermal correction to Energy 0.164178 Eh
Thermal correction to Enthalpy 0.165122 Eh
Thermal correction to Gibbs Free Energy 0.121319 Eh
Sum of electronic and zero-point Energies -514.560006 Eh
Sum of electronic and thermal Energies -514.550988 Eh
Sum of electronic and thermal Enthalpies -514.550044 Eh
Sum of electronic and thermal Free Energies -514.593847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7174 -0.0065 0.0052 4.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4539 -57.9642 -65.6027 0.0205 -0.0203 -0.0059

Report data Creative Commons License
This HTML file Creative Commons License