GENERAL INFO

Title: 000278512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.317974854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2764 -1.5151 2.9714 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9786 -87.3609 -93.1128 1.6548 2.3030 7.5039

JOB |

Energies

Energy Value Units
SCF Done: -631.317988409 Eh
Zero-point correction 0.216136 Eh
Thermal correction to Energy 0.230264 Eh
Thermal correction to Enthalpy 0.231208 Eh
Thermal correction to Gibbs Free Energy 0.173901 Eh
Sum of electronic and zero-point Energies -631.101852 Eh
Sum of electronic and thermal Energies -631.087725 Eh
Sum of electronic and thermal Enthalpies -631.086780 Eh
Sum of electronic and thermal Free Energies -631.144087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6159 -3.0560 0.3518 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3736 -97.6796 -82.1056 2.5128 1.7249 -1.0386

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