GENERAL INFO

Title: 000038567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24801
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: -724.452022174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4150 3.3723 0.3546 7.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3199 -93.2180 -105.9388 18.7348 1.6824 1.3102

JOB |

Energies

Energy Value Units
SCF Done: -724.452006585 Eh
Zero-point correction 0.225302 Eh
Thermal correction to Energy 0.239974 Eh
Thermal correction to Enthalpy 0.240918 Eh
Thermal correction to Gibbs Free Energy 0.181421 Eh
Sum of electronic and zero-point Energies -724.226704 Eh
Sum of electronic and thermal Energies -724.212032 Eh
Sum of electronic and thermal Enthalpies -724.211088 Eh
Sum of electronic and thermal Free Energies -724.270585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4543 -3.3153 -0.0009 7.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6875 -93.6433 -106.0769 18.2654 0.0768 -0.0192

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