GENERAL INFO

Title: 000164752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100442
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: -671.753858517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7112 -0.3224 0.8122 1.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3314 -86.9653 -90.9644 0.2320 -3.8942 -3.6793

JOB |

Energies

Energy Value Units
SCF Done: -671.753865895 Eh
Zero-point correction 0.268015 Eh
Thermal correction to Energy 0.283281 Eh
Thermal correction to Enthalpy 0.284225 Eh
Thermal correction to Gibbs Free Energy 0.226104 Eh
Sum of electronic and zero-point Energies -671.485851 Eh
Sum of electronic and thermal Energies -671.470585 Eh
Sum of electronic and thermal Enthalpies -671.469640 Eh
Sum of electronic and thermal Free Energies -671.527762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 0.2498 -0.8380 1.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3498 -87.7010 -90.2577 0.0679 3.8465 -3.9927

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