GENERAL INFO

Title: 000126587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65343
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: -479.132086240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2240 -1.1945 -1.1839 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8668 -66.3493 -58.9096 5.4935 -1.8661 -1.8505

JOB |

Energies

Energy Value Units
SCF Done: -479.132082737 Eh
Zero-point correction 0.192385 Eh
Thermal correction to Energy 0.204707 Eh
Thermal correction to Enthalpy 0.205651 Eh
Thermal correction to Gibbs Free Energy 0.153130 Eh
Sum of electronic and zero-point Energies -478.939697 Eh
Sum of electronic and thermal Energies -478.927376 Eh
Sum of electronic and thermal Enthalpies -478.926432 Eh
Sum of electronic and thermal Free Energies -478.978953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1431 0.6755 1.6508 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1710 -67.4868 -60.7313 -4.0840 1.6471 -2.0954

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