GENERAL INFO

Title: 000224087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15N
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: -938.941816928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9497 -1.6279 0.1458 1.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4031 -126.9336 -137.9719 -0.3908 -1.6713 5.9229

JOB |

Energies

Energy Value Units
SCF Done: -938.941827998 Eh
Zero-point correction 0.304011 Eh
Thermal correction to Energy 0.321295 Eh
Thermal correction to Enthalpy 0.322239 Eh
Thermal correction to Gibbs Free Energy 0.258025 Eh
Sum of electronic and zero-point Energies -938.637817 Eh
Sum of electronic and thermal Energies -938.620533 Eh
Sum of electronic and thermal Enthalpies -938.619589 Eh
Sum of electronic and thermal Free Energies -938.683803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2677 1.3035 -0.5191 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1362 -124.0706 -140.2738 2.9845 0.1440 2.6990

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