GENERAL INFO

Title: 000275725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18
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: -847.991298273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0010 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4567 -126.4453 -111.8595 0.0005 0.0019 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -847.991236161 Eh
Zero-point correction 0.326452 Eh
Thermal correction to Energy 0.342802 Eh
Thermal correction to Enthalpy 0.343746 Eh
Thermal correction to Gibbs Free Energy 0.284715 Eh
Sum of electronic and zero-point Energies -847.664785 Eh
Sum of electronic and thermal Energies -847.648435 Eh
Sum of electronic and thermal Enthalpies -847.647490 Eh
Sum of electronic and thermal Free Energies -847.706521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0008 0.0000 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4549 -126.4493 -111.8580 -0.0002 -0.0023 -0.0015

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