GENERAL INFO

Title: 000145879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2
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: -723.513939203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1999 -1.2484 1.6551 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0912 -73.9826 -97.9572 1.9391 -6.9067 -0.2709

JOB |

Energies

Energy Value Units
SCF Done: -723.513944671 Eh
Zero-point correction 0.220573 Eh
Thermal correction to Energy 0.233595 Eh
Thermal correction to Enthalpy 0.234539 Eh
Thermal correction to Gibbs Free Energy 0.180920 Eh
Sum of electronic and zero-point Energies -723.293372 Eh
Sum of electronic and thermal Energies -723.280350 Eh
Sum of electronic and thermal Enthalpies -723.279405 Eh
Sum of electronic and thermal Free Energies -723.333025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2160 -1.2550 1.6382 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3518 -74.0176 -98.1553 1.9555 -6.5891 0.0560

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