GENERAL INFO

Title: 000169740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 1
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: -761.354152856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 -1.5754 -0.0003 1.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3487 -105.2628 -107.4661 10.3869 0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -761.354162256 Eh
Zero-point correction 0.211551 Eh
Thermal correction to Energy 0.224358 Eh
Thermal correction to Enthalpy 0.225302 Eh
Thermal correction to Gibbs Free Energy 0.171931 Eh
Sum of electronic and zero-point Energies -761.142611 Eh
Sum of electronic and thermal Energies -761.129804 Eh
Sum of electronic and thermal Enthalpies -761.128860 Eh
Sum of electronic and thermal Free Energies -761.182232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 -1.5823 0.0003 1.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1949 -105.3504 -107.4663 -10.1549 0.0001 0.0019

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