GENERAL INFO

Title: 000112851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.848745152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1262 -1.2518 0.4675 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1334 -65.2331 -81.8162 0.0248 2.3480 -0.7156

JOB |

Energies

Energy Value Units
SCF Done: -595.848740440 Eh
Zero-point correction 0.253137 Eh
Thermal correction to Energy 0.267550 Eh
Thermal correction to Enthalpy 0.268494 Eh
Thermal correction to Gibbs Free Energy 0.212255 Eh
Sum of electronic and zero-point Energies -595.595604 Eh
Sum of electronic and thermal Energies -595.581191 Eh
Sum of electronic and thermal Enthalpies -595.580246 Eh
Sum of electronic and thermal Free Energies -595.636485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8636 1.0808 -0.5195 4.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5168 -65.3909 -81.7848 0.2232 -1.9986 -1.1900

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