GENERAL INFO

Title: 000077710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -668.241257209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 1.6627 -1.6216 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8546 -79.8736 -93.1673 7.7586 -6.4056 -2.5699

JOB |

Energies

Energy Value Units
SCF Done: -668.241267389 Eh
Zero-point correction 0.202492 Eh
Thermal correction to Energy 0.215587 Eh
Thermal correction to Enthalpy 0.216531 Eh
Thermal correction to Gibbs Free Energy 0.159279 Eh
Sum of electronic and zero-point Energies -668.038776 Eh
Sum of electronic and thermal Energies -668.025681 Eh
Sum of electronic and thermal Enthalpies -668.024737 Eh
Sum of electronic and thermal Free Energies -668.081988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3989 -2.1771 -0.9646 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2490 -79.1636 -92.9037 9.7641 3.9814 -1.9465

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