GENERAL INFO

Title: 000098126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -724.465928676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1685 0.0850 -2.3454 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7026 -87.0888 -103.0160 -12.3010 -6.7140 4.7215

JOB |

Energies

Energy Value Units
SCF Done: -724.465927517 Eh
Zero-point correction 0.225907 Eh
Thermal correction to Energy 0.240373 Eh
Thermal correction to Enthalpy 0.241317 Eh
Thermal correction to Gibbs Free Energy 0.182727 Eh
Sum of electronic and zero-point Energies -724.240020 Eh
Sum of electronic and thermal Energies -724.225555 Eh
Sum of electronic and thermal Enthalpies -724.224610 Eh
Sum of electronic and thermal Free Energies -724.283201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0747 -0.1032 2.3891 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9748 -88.6546 -103.5626 12.4065 6.9819 4.2656

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