GENERAL INFO

Title: 000117324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -554.039342613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1136 1.2632 -0.8919 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6766 -69.2797 -66.3001 4.5556 -4.9485 -2.6700

JOB |

Energies

Energy Value Units
SCF Done: -554.039394248 Eh
Zero-point correction 0.183972 Eh
Thermal correction to Energy 0.195954 Eh
Thermal correction to Enthalpy 0.196898 Eh
Thermal correction to Gibbs Free Energy 0.144642 Eh
Sum of electronic and zero-point Energies -553.855422 Eh
Sum of electronic and thermal Energies -553.843440 Eh
Sum of electronic and thermal Enthalpies -553.842496 Eh
Sum of electronic and thermal Free Energies -553.894752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0142 -1.6105 0.0955 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5178 -66.2904 -70.3091 6.6751 0.6052 1.4806

Report data Creative Commons License
This HTML file Creative Commons License