GENERAL INFO

Title: 000141564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 1
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: -458.021243442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.7656 -0.0014 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0731 -76.1192 -56.4152 0.0015 0.0005 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -458.021243443 Eh
Zero-point correction 0.180015 Eh
Thermal correction to Energy 0.191520 Eh
Thermal correction to Enthalpy 0.192464 Eh
Thermal correction to Gibbs Free Energy 0.143493 Eh
Sum of electronic and zero-point Energies -457.841228 Eh
Sum of electronic and thermal Energies -457.829724 Eh
Sum of electronic and thermal Enthalpies -457.828780 Eh
Sum of electronic and thermal Free Energies -457.877750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7656 0.0014 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0731 -76.1824 -56.4152 0.0000 0.0005 -0.0115

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