GENERAL INFO

Title: 000251157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.357635855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6008 2.5051 -2.2837 3.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6739 -96.1828 -90.4273 -9.5644 8.9395 8.3982

JOB |

Energies

Energy Value Units
SCF Done: -669.357610055 Eh
Zero-point correction 0.221964 Eh
Thermal correction to Energy 0.236491 Eh
Thermal correction to Enthalpy 0.237435 Eh
Thermal correction to Gibbs Free Energy 0.178964 Eh
Sum of electronic and zero-point Energies -669.135646 Eh
Sum of electronic and thermal Energies -669.121120 Eh
Sum of electronic and thermal Enthalpies -669.120175 Eh
Sum of electronic and thermal Free Energies -669.178647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4632 -2.5118 -2.3670 3.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5597 -97.2222 -91.1487 -8.5328 -8.7482 -9.4737

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