GENERAL INFO

Title: 000010618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -704.796975323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9378 4.4795 1.1292 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6678 -91.4618 -97.1020 3.7445 0.5044 -1.9392

JOB |

Energies

Energy Value Units
SCF Done: -704.796977703 Eh
Zero-point correction 0.251203 Eh
Thermal correction to Energy 0.267129 Eh
Thermal correction to Enthalpy 0.268073 Eh
Thermal correction to Gibbs Free Energy 0.207573 Eh
Sum of electronic and zero-point Energies -704.545775 Eh
Sum of electronic and thermal Energies -704.529848 Eh
Sum of electronic and thermal Enthalpies -704.528904 Eh
Sum of electronic and thermal Free Energies -704.589404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8860 4.5088 1.0997 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1870 -91.6319 -97.1272 3.3782 0.3207 -2.1011

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