GENERAL INFO

Title: 000226057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N
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: -824.721130227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 0.1190 4.0424 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7072 -109.8009 -130.4245 -0.0612 0.9763 -0.5890

JOB |

Energies

Energy Value Units
SCF Done: -824.721109564 Eh
Zero-point correction 0.283311 Eh
Thermal correction to Energy 0.300436 Eh
Thermal correction to Enthalpy 0.301380 Eh
Thermal correction to Gibbs Free Energy 0.236578 Eh
Sum of electronic and zero-point Energies -824.437799 Eh
Sum of electronic and thermal Energies -824.420673 Eh
Sum of electronic and thermal Enthalpies -824.419729 Eh
Sum of electronic and thermal Free Energies -824.484531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.0123 -4.0486 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7273 -109.7215 -130.6433 0.1077 0.0634 0.1048

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