GENERAL INFO

Title: 000279564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.424762389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0006 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4702 -103.7488 -109.0283 0.0000 0.0016 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -798.424762390 Eh
Zero-point correction 0.207122 Eh
Thermal correction to Energy 0.221601 Eh
Thermal correction to Enthalpy 0.222546 Eh
Thermal correction to Gibbs Free Energy 0.164092 Eh
Sum of electronic and zero-point Energies -798.217640 Eh
Sum of electronic and thermal Energies -798.203161 Eh
Sum of electronic and thermal Enthalpies -798.202217 Eh
Sum of electronic and thermal Free Energies -798.260670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0006 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4702 -103.7488 -109.0283 0.0000 0.0009 -0.0083

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