GENERAL INFO

Title: 000291036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.559228010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5122 -0.5975 0.5148 9.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5035 -110.5794 -104.6265 1.8728 -5.8181 -5.4956

JOB |

Energies

Energy Value Units
SCF Done: -837.559217512 Eh
Zero-point correction 0.233119 Eh
Thermal correction to Energy 0.249238 Eh
Thermal correction to Enthalpy 0.250182 Eh
Thermal correction to Gibbs Free Energy 0.186787 Eh
Sum of electronic and zero-point Energies -837.326099 Eh
Sum of electronic and thermal Energies -837.309980 Eh
Sum of electronic and thermal Enthalpies -837.309036 Eh
Sum of electronic and thermal Free Energies -837.372431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5224 0.5541 -0.3309 9.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3688 -102.0440 -113.3279 6.7115 -0.1717 -2.4581

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