GENERAL INFO

Title: 000264736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167148
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: -668.233208724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8445 -0.8419 0.7863 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9728 -77.5863 -94.5839 7.2719 5.6999 -2.7055

JOB |

Energies

Energy Value Units
SCF Done: -668.233215135 Eh
Zero-point correction 0.202573 Eh
Thermal correction to Energy 0.215183 Eh
Thermal correction to Enthalpy 0.216127 Eh
Thermal correction to Gibbs Free Energy 0.160900 Eh
Sum of electronic and zero-point Energies -668.030642 Eh
Sum of electronic and thermal Energies -668.018032 Eh
Sum of electronic and thermal Enthalpies -668.017088 Eh
Sum of electronic and thermal Free Energies -668.072315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8851 -0.7606 0.7726 2.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2676 -76.8688 -94.6890 6.9166 5.7648 -2.1300

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