GENERAL INFO

Title: 000077582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -669.175069433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7616 -5.1325 -0.7036 5.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7622 -90.2494 -96.4684 9.3928 -1.1641 -0.6368

JOB |

Energies

Energy Value Units
SCF Done: -669.175069160 Eh
Zero-point correction 0.211406 Eh
Thermal correction to Energy 0.223305 Eh
Thermal correction to Enthalpy 0.224249 Eh
Thermal correction to Gibbs Free Energy 0.172557 Eh
Sum of electronic and zero-point Energies -668.963663 Eh
Sum of electronic and thermal Energies -668.951764 Eh
Sum of electronic and thermal Enthalpies -668.950820 Eh
Sum of electronic and thermal Free Energies -669.002512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5729 -5.2754 0.1049 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2341 -91.4285 -95.9509 8.9067 -3.2558 -1.2641

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