GENERAL INFO

Title: 000080558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -534.207330483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 4.0896 0.2176 4.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8067 -70.2096 -74.5964 10.2028 1.6309 2.1064

JOB |

Energies

Energy Value Units
SCF Done: -534.207321509 Eh
Zero-point correction 0.196342 Eh
Thermal correction to Energy 0.208442 Eh
Thermal correction to Enthalpy 0.209386 Eh
Thermal correction to Gibbs Free Energy 0.157298 Eh
Sum of electronic and zero-point Energies -534.010979 Eh
Sum of electronic and thermal Energies -533.998879 Eh
Sum of electronic and thermal Enthalpies -533.997935 Eh
Sum of electronic and thermal Free Energies -534.050023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5029 4.0692 0.0798 4.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7692 -70.2953 -74.8713 -9.5844 1.3355 -2.0853

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