GENERAL INFO

Title: 000001962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520
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: -534.115779253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1138 0.0089 -0.1636 1.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0650 -74.1880 -71.8534 15.4024 -1.4860 2.6591

JOB |

Energies

Energy Value Units
SCF Done: -534.115753603 Eh
Zero-point correction 0.197222 Eh
Thermal correction to Energy 0.208019 Eh
Thermal correction to Enthalpy 0.208963 Eh
Thermal correction to Gibbs Free Energy 0.159307 Eh
Sum of electronic and zero-point Energies -533.918532 Eh
Sum of electronic and thermal Energies -533.907735 Eh
Sum of electronic and thermal Enthalpies -533.906791 Eh
Sum of electronic and thermal Free Energies -533.956446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1057 -0.0103 0.2114 1.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5243 -74.3011 -71.6607 -15.4847 1.2899 1.9630

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