GENERAL INFO

Title: 000197313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117127
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: -457.979859355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9200 0.5041 0.9096 1.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7840 -54.8629 -63.3410 2.8534 -2.1111 1.1349

JOB |

Energies

Energy Value Units
SCF Done: -457.979856819 Eh
Zero-point correction 0.183603 Eh
Thermal correction to Energy 0.194123 Eh
Thermal correction to Enthalpy 0.195068 Eh
Thermal correction to Gibbs Free Energy 0.147335 Eh
Sum of electronic and zero-point Energies -457.796254 Eh
Sum of electronic and thermal Energies -457.785733 Eh
Sum of electronic and thermal Enthalpies -457.784789 Eh
Sum of electronic and thermal Free Energies -457.832522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9150 0.5444 0.8914 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5934 -54.9314 -63.4523 2.7091 -2.1366 0.9066

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