GENERAL INFO

Title: 000264201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.123692259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 0.1379 -1.3523 1.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6962 -79.4417 -91.5611 0.3608 -4.5939 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -668.123703283 Eh
Zero-point correction 0.200730 Eh
Thermal correction to Energy 0.213821 Eh
Thermal correction to Enthalpy 0.214765 Eh
Thermal correction to Gibbs Free Energy 0.160883 Eh
Sum of electronic and zero-point Energies -667.922974 Eh
Sum of electronic and thermal Energies -667.909882 Eh
Sum of electronic and thermal Enthalpies -667.908938 Eh
Sum of electronic and thermal Free Energies -667.962821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5800 -0.2868 1.3680 1.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1081 -79.5573 -92.1743 -0.7711 2.9185 1.2840

Report data Creative Commons License
This HTML file Creative Commons License