GENERAL INFO

Title: 000115084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.822579301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1565 -2.3873 0.0109 2.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1560 -83.0762 -69.6720 3.6714 -0.2560 -0.1050

JOB |

Energies

Energy Value Units
SCF Done: -552.822577741 Eh
Zero-point correction 0.159719 Eh
Thermal correction to Energy 0.170064 Eh
Thermal correction to Enthalpy 0.171008 Eh
Thermal correction to Gibbs Free Energy 0.122433 Eh
Sum of electronic and zero-point Energies -552.662859 Eh
Sum of electronic and thermal Energies -552.652514 Eh
Sum of electronic and thermal Enthalpies -552.651570 Eh
Sum of electronic and thermal Free Energies -552.700145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 2.3941 0.0444 2.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8538 -83.1621 -69.6706 3.2688 0.3134 -0.0822

Report data Creative Commons License
This HTML file Creative Commons License