GENERAL INFO

Title: 000236716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136182
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: -668.202103699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5770 3.9878 -1.6559 4.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6015 -85.5759 -88.3121 3.4547 3.1438 5.2958

JOB |

Energies

Energy Value Units
SCF Done: -668.202124440 Eh
Zero-point correction 0.202354 Eh
Thermal correction to Energy 0.215223 Eh
Thermal correction to Enthalpy 0.216167 Eh
Thermal correction to Gibbs Free Energy 0.160010 Eh
Sum of electronic and zero-point Energies -667.999771 Eh
Sum of electronic and thermal Energies -667.986902 Eh
Sum of electronic and thermal Enthalpies -667.985958 Eh
Sum of electronic and thermal Free Energies -668.042114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9465 -4.1167 -1.0656 4.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2415 -91.8439 -82.6015 0.7907 -4.2994 2.2435

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