GENERAL INFO

Title: 000263796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO
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: -595.383610895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0707 -0.1273 0.0022 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5990 -77.2014 -85.4364 -1.4002 0.0111 -0.0663

JOB |

Energies

Energy Value Units
SCF Done: -595.383611032 Eh
Zero-point correction 0.237691 Eh
Thermal correction to Energy 0.252595 Eh
Thermal correction to Enthalpy 0.253539 Eh
Thermal correction to Gibbs Free Energy 0.196722 Eh
Sum of electronic and zero-point Energies -595.145920 Eh
Sum of electronic and thermal Energies -595.131016 Eh
Sum of electronic and thermal Enthalpies -595.130072 Eh
Sum of electronic and thermal Free Energies -595.186889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0704 -0.1330 0.0034 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6560 -77.1906 -85.4369 1.4255 -0.0247 -0.0240

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