GENERAL INFO

Title: 000224069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16
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: -846.779770385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4548 0.2148 -0.0033 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7406 -108.5927 -139.8424 0.8679 -0.1681 0.4992

JOB |

Energies

Energy Value Units
SCF Done: -846.779694388 Eh
Zero-point correction 0.302635 Eh
Thermal correction to Energy 0.319677 Eh
Thermal correction to Enthalpy 0.320622 Eh
Thermal correction to Gibbs Free Energy 0.256141 Eh
Sum of electronic and zero-point Energies -846.477059 Eh
Sum of electronic and thermal Energies -846.460017 Eh
Sum of electronic and thermal Enthalpies -846.459073 Eh
Sum of electronic and thermal Free Energies -846.523554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4655 -0.1237 0.0001 1.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7749 -108.6728 -139.8503 0.6516 0.0141 0.0605

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