GENERAL INFO

Title: 000258146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.866738225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4587 -0.3124 -1.7140 5.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2999 -111.8663 -121.7262 -4.1633 -7.9643 -0.6831

JOB |

Energies

Energy Value Units
SCF Done: -912.866776346 Eh
Zero-point correction 0.241159 Eh
Thermal correction to Energy 0.257517 Eh
Thermal correction to Enthalpy 0.258461 Eh
Thermal correction to Gibbs Free Energy 0.195328 Eh
Sum of electronic and zero-point Energies -912.625617 Eh
Sum of electronic and thermal Energies -912.609259 Eh
Sum of electronic and thermal Enthalpies -912.608315 Eh
Sum of electronic and thermal Free Energies -912.671448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4370 0.0092 1.8096 5.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2553 -111.7705 -122.0319 3.1945 7.9794 0.7122

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