GENERAL INFO

Title: 000140857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73806
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: -458.008194600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5300 0.3509 -0.0295 5.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6092 -57.5027 -57.5829 -0.6269 -0.3458 -0.2266

JOB |

Energies

Energy Value Units
SCF Done: -458.008313443 Eh
Zero-point correction 0.187537 Eh
Thermal correction to Energy 0.196206 Eh
Thermal correction to Enthalpy 0.197150 Eh
Thermal correction to Gibbs Free Energy 0.153351 Eh
Sum of electronic and zero-point Energies -457.820776 Eh
Sum of electronic and thermal Energies -457.812107 Eh
Sum of electronic and thermal Enthalpies -457.811163 Eh
Sum of electronic and thermal Free Energies -457.854962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5410 0.0829 -0.0135 5.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0420 -57.3127 -57.7454 0.5087 0.0122 0.0064

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