GENERAL INFO

Title: 000283715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178084
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: -798.480484266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8224 0.8875 -0.0082 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0208 -98.4964 -108.6893 -35.1257 0.0359 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -798.480485570 Eh
Zero-point correction 0.210716 Eh
Thermal correction to Energy 0.224380 Eh
Thermal correction to Enthalpy 0.225324 Eh
Thermal correction to Gibbs Free Energy 0.170050 Eh
Sum of electronic and zero-point Energies -798.269770 Eh
Sum of electronic and thermal Energies -798.256105 Eh
Sum of electronic and thermal Enthalpies -798.255161 Eh
Sum of electronic and thermal Free Energies -798.310436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8210 0.8905 -0.0082 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4145 -98.4123 -108.6894 -35.0163 0.0353 0.0139

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