GENERAL INFO

Title: 000063721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -801.802562719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 -1.5714 -0.8164 2.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0672 -108.9117 -113.1925 8.0504 -0.9263 -8.2934

JOB |

Energies

Energy Value Units
SCF Done: -801.802547017 Eh
Zero-point correction 0.260715 Eh
Thermal correction to Energy 0.276045 Eh
Thermal correction to Enthalpy 0.276989 Eh
Thermal correction to Gibbs Free Energy 0.216859 Eh
Sum of electronic and zero-point Energies -801.541832 Eh
Sum of electronic and thermal Energies -801.526502 Eh
Sum of electronic and thermal Enthalpies -801.525558 Eh
Sum of electronic and thermal Free Energies -801.585688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1307 1.6416 -0.6019 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9363 -111.3233 -111.0307 7.3754 2.3064 8.6222

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