GENERAL INFO

Title: 000283300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N
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: -633.312154245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3847 2.1374 -0.0045 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4496 -87.1077 -99.0491 -5.5362 0.1844 -0.1555

JOB |

Energies

Energy Value Units
SCF Done: -633.312154653 Eh
Zero-point correction 0.233666 Eh
Thermal correction to Energy 0.246636 Eh
Thermal correction to Enthalpy 0.247580 Eh
Thermal correction to Gibbs Free Energy 0.194557 Eh
Sum of electronic and zero-point Energies -633.078488 Eh
Sum of electronic and thermal Energies -633.065519 Eh
Sum of electronic and thermal Enthalpies -633.064575 Eh
Sum of electronic and thermal Free Energies -633.117597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3886 2.1331 -0.0001 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8846 -87.1472 -99.0518 5.7734 -0.0022 0.0010

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