GENERAL INFO

Title: 000074851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -479.078167608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1050 4.5526 -4.2022 6.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1994 -68.6062 -59.9995 -2.1978 3.9679 7.0494

JOB |

Energies

Energy Value Units
SCF Done: -479.078164507 Eh
Zero-point correction 0.191420 Eh
Thermal correction to Energy 0.203976 Eh
Thermal correction to Enthalpy 0.204920 Eh
Thermal correction to Gibbs Free Energy 0.151028 Eh
Sum of electronic and zero-point Energies -478.886745 Eh
Sum of electronic and thermal Energies -478.874189 Eh
Sum of electronic and thermal Enthalpies -478.873245 Eh
Sum of electronic and thermal Free Energies -478.927136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8497 -4.2010 4.4751 6.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7404 -68.5269 -61.1877 -0.1588 -2.8733 8.4481

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