GENERAL INFO

Title: 000030613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.767163834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6189 -0.7404 -0.3871 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8773 -92.2546 -90.1821 0.4092 1.2392 0.8029

JOB |

Energies

Energy Value Units
SCF Done: -671.767137429 Eh
Zero-point correction 0.269396 Eh
Thermal correction to Energy 0.284151 Eh
Thermal correction to Enthalpy 0.285095 Eh
Thermal correction to Gibbs Free Energy 0.226135 Eh
Sum of electronic and zero-point Energies -671.497742 Eh
Sum of electronic and thermal Energies -671.482987 Eh
Sum of electronic and thermal Enthalpies -671.482043 Eh
Sum of electronic and thermal Free Energies -671.541002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6224 -0.7538 -0.3331 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1622 -92.1557 -90.3008 0.2418 1.0921 0.9166

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