GENERAL INFO

Title: 000290632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O
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: -761.302579638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 4.8966 0.0005 4.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5112 -97.7268 -107.8665 -5.2577 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -761.302580937 Eh
Zero-point correction 0.210117 Eh
Thermal correction to Energy 0.223008 Eh
Thermal correction to Enthalpy 0.223952 Eh
Thermal correction to Gibbs Free Energy 0.169907 Eh
Sum of electronic and zero-point Energies -761.092464 Eh
Sum of electronic and thermal Energies -761.079573 Eh
Sum of electronic and thermal Enthalpies -761.078629 Eh
Sum of electronic and thermal Free Energies -761.132674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 -4.8973 0.0005 4.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4663 -97.9452 -107.8665 -5.0607 -0.0005 0.0003

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