GENERAL INFO

Title: 000243979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147281
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: -798.335468505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5256 0.8564 -0.1051 8.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0426 -89.5099 -109.1857 -2.6362 0.2995 -1.1444

JOB |

Energies

Energy Value Units
SCF Done: -798.335463223 Eh
Zero-point correction 0.207962 Eh
Thermal correction to Energy 0.221726 Eh
Thermal correction to Enthalpy 0.222671 Eh
Thermal correction to Gibbs Free Energy 0.165523 Eh
Sum of electronic and zero-point Energies -798.127501 Eh
Sum of electronic and thermal Energies -798.113737 Eh
Sum of electronic and thermal Enthalpies -798.112793 Eh
Sum of electronic and thermal Free Energies -798.169940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5313 -0.8023 -0.0732 8.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6242 -89.5254 -109.2181 -2.9121 -0.3032 0.8245

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