GENERAL INFO

Title: 000284721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.443728540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8615 1.3277 3.1798 4.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3625 -97.6506 -106.6014 9.9380 3.1466 10.4600

JOB |

Energies

Energy Value Units
SCF Done: -724.443725305 Eh
Zero-point correction 0.226456 Eh
Thermal correction to Energy 0.240163 Eh
Thermal correction to Enthalpy 0.241107 Eh
Thermal correction to Gibbs Free Energy 0.185949 Eh
Sum of electronic and zero-point Energies -724.217270 Eh
Sum of electronic and thermal Energies -724.203562 Eh
Sum of electronic and thermal Enthalpies -724.202618 Eh
Sum of electronic and thermal Free Energies -724.257776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7384 -1.5915 -3.1672 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5284 -96.6294 -108.6277 -10.3491 -2.2025 9.2127

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