GENERAL INFO

Title: 000136057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 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: -823.613435908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -1.4639 0.0002 1.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7794 -98.4654 -131.4340 -5.3329 0.0015 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -823.613435772 Eh
Zero-point correction 0.265950 Eh
Thermal correction to Energy 0.280321 Eh
Thermal correction to Enthalpy 0.281266 Eh
Thermal correction to Gibbs Free Energy 0.224989 Eh
Sum of electronic and zero-point Energies -823.347486 Eh
Sum of electronic and thermal Energies -823.333114 Eh
Sum of electronic and thermal Enthalpies -823.332170 Eh
Sum of electronic and thermal Free Energies -823.388447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3094 1.4621 -0.0002 1.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7908 -98.4913 -131.4340 5.3220 -0.0012 -0.0034

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