GENERAL INFO

Title: 000086965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57233
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: -554.042237038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 -0.8455 -1.3413 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6303 -67.4066 -75.0512 1.3417 -3.0887 3.3581

JOB |

Energies

Energy Value Units
SCF Done: -554.042248040 Eh
Zero-point correction 0.184158 Eh
Thermal correction to Energy 0.195594 Eh
Thermal correction to Enthalpy 0.196538 Eh
Thermal correction to Gibbs Free Energy 0.144775 Eh
Sum of electronic and zero-point Energies -553.858090 Eh
Sum of electronic and thermal Energies -553.846654 Eh
Sum of electronic and thermal Enthalpies -553.845710 Eh
Sum of electronic and thermal Free Energies -553.897473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8107 -1.5956 -0.2661 1.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7312 -67.9262 -74.7355 -1.3355 -2.2505 -3.9998

Report data Creative Commons License
This HTML file Creative Commons License