GENERAL INFO

Title: 000008511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 2
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: -798.482546024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 4.1785 0.0030 4.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4624 -101.3383 -109.1563 -0.0007 0.0000 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -798.482546021 Eh
Zero-point correction 0.210482 Eh
Thermal correction to Energy 0.223957 Eh
Thermal correction to Enthalpy 0.224901 Eh
Thermal correction to Gibbs Free Energy 0.171018 Eh
Sum of electronic and zero-point Energies -798.272064 Eh
Sum of electronic and thermal Energies -798.258589 Eh
Sum of electronic and thermal Enthalpies -798.257645 Eh
Sum of electronic and thermal Free Energies -798.311528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.1785 0.0030 4.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4624 -102.0129 -109.1562 -0.0015 0.0001 -0.0083

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