GENERAL INFO

Title: 000290340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N
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: -902.074486803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0938 0.2405 -1.7862 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1756 -118.0061 -134.7188 7.0750 -0.8936 3.7174

JOB |

Energies

Energy Value Units
SCF Done: -902.074416410 Eh
Zero-point correction 0.319002 Eh
Thermal correction to Energy 0.337216 Eh
Thermal correction to Enthalpy 0.338160 Eh
Thermal correction to Gibbs Free Energy 0.272099 Eh
Sum of electronic and zero-point Energies -901.755414 Eh
Sum of electronic and thermal Energies -901.737200 Eh
Sum of electronic and thermal Enthalpies -901.736256 Eh
Sum of electronic and thermal Free Energies -901.802318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1426 -0.0334 1.7717 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7903 -117.5671 -135.4883 -6.8155 -1.3506 -1.4716

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