GENERAL INFO

Title: 000289339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O
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: -459.245588825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5140 5.5786 -0.2763 5.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0008 -66.1934 -61.6158 -1.3147 -0.2407 0.6298

JOB |

Energies

Energy Value Units
SCF Done: -459.245601886 Eh
Zero-point correction 0.203269 Eh
Thermal correction to Energy 0.215105 Eh
Thermal correction to Enthalpy 0.216049 Eh
Thermal correction to Gibbs Free Energy 0.165119 Eh
Sum of electronic and zero-point Energies -459.042333 Eh
Sum of electronic and thermal Energies -459.030497 Eh
Sum of electronic and thermal Enthalpies -459.029552 Eh
Sum of electronic and thermal Free Energies -459.080482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6101 5.5584 0.0048 5.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8174 -67.0490 -61.5690 1.1663 0.0066 0.0102

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