GENERAL INFO

Title: 000276066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4
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: -823.318049129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6618 0.7163 -3.7227 3.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9124 -103.7996 -108.8571 -16.8156 -8.4646 -6.2454

JOB |

Energies

Energy Value Units
SCF Done: -823.318029624 Eh
Zero-point correction 0.302220 Eh
Thermal correction to Energy 0.318801 Eh
Thermal correction to Enthalpy 0.319745 Eh
Thermal correction to Gibbs Free Energy 0.256157 Eh
Sum of electronic and zero-point Energies -823.015810 Eh
Sum of electronic and thermal Energies -822.999229 Eh
Sum of electronic and thermal Enthalpies -822.998285 Eh
Sum of electronic and thermal Free Energies -823.061873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7302 -2.6889 -2.6542 3.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8467 -99.5627 -113.6937 -9.1734 16.2321 -0.3873

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