GENERAL INFO

Title: 000095241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -630.194828969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1397 -0.0062 -1.3437 1.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6122 -93.4333 -78.3647 0.0269 1.1900 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -630.194828942 Eh
Zero-point correction 0.197412 Eh
Thermal correction to Energy 0.209408 Eh
Thermal correction to Enthalpy 0.210352 Eh
Thermal correction to Gibbs Free Energy 0.157056 Eh
Sum of electronic and zero-point Energies -629.997417 Eh
Sum of electronic and thermal Energies -629.985421 Eh
Sum of electronic and thermal Enthalpies -629.984476 Eh
Sum of electronic and thermal Free Energies -630.037773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 0.0003 -1.3403 1.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7655 -93.4334 -78.3784 0.0102 -1.0581 0.0176

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