GENERAL INFO

Title: 000290518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N
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: -823.624195490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0647 1.2941 0.0000 2.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5696 -105.7787 -128.2942 -7.3325 0.0011 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -823.624211330 Eh
Zero-point correction 0.265690 Eh
Thermal correction to Energy 0.280188 Eh
Thermal correction to Enthalpy 0.281132 Eh
Thermal correction to Gibbs Free Energy 0.225057 Eh
Sum of electronic and zero-point Energies -823.358521 Eh
Sum of electronic and thermal Energies -823.344024 Eh
Sum of electronic and thermal Enthalpies -823.343080 Eh
Sum of electronic and thermal Free Energies -823.399154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0738 -1.2795 0.0000 2.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7164 -105.5806 -128.2945 -7.2702 -0.0013 0.0010

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