GENERAL INFO

Title: 000004378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -441.068613901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9270 -0.2307 2.0823 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4045 -48.5288 -60.1408 -0.5399 -3.8479 -4.0972

JOB |

Energies

Energy Value Units
SCF Done: -441.068611174 Eh
Zero-point correction 0.187247 Eh
Thermal correction to Energy 0.198493 Eh
Thermal correction to Enthalpy 0.199437 Eh
Thermal correction to Gibbs Free Energy 0.150580 Eh
Sum of electronic and zero-point Energies -440.881365 Eh
Sum of electronic and thermal Energies -440.870118 Eh
Sum of electronic and thermal Enthalpies -440.869174 Eh
Sum of electronic and thermal Free Energies -440.918032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7860 -0.7831 -2.0044 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0430 -47.8773 -61.2054 -1.7828 -4.2080 0.8881

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