GENERAL INFO

Title: 000072612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -517.133772919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4185 1.8868 -1.1965 4.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3938 -70.7219 -68.2946 -5.4639 1.0753 -2.2018

JOB |

Energies

Energy Value Units
SCF Done: -517.133804926 Eh
Zero-point correction 0.201998 Eh
Thermal correction to Energy 0.212220 Eh
Thermal correction to Enthalpy 0.213164 Eh
Thermal correction to Gibbs Free Energy 0.166703 Eh
Sum of electronic and zero-point Energies -516.931807 Eh
Sum of electronic and thermal Energies -516.921585 Eh
Sum of electronic and thermal Enthalpies -516.920641 Eh
Sum of electronic and thermal Free Energies -516.967102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7537 2.9101 -0.7930 4.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9479 -71.4059 -68.1662 1.6774 3.9433 -1.4977

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