GENERAL INFO

Title: 000264413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.322025424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9257 -1.4901 2.5825 3.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6165 -133.1209 -130.1707 1.7628 -3.1729 -1.7468

JOB |

Energies

Energy Value Units
SCF Done: -924.322075466 Eh
Zero-point correction 0.349973 Eh
Thermal correction to Energy 0.370285 Eh
Thermal correction to Enthalpy 0.371229 Eh
Thermal correction to Gibbs Free Energy 0.299208 Eh
Sum of electronic and zero-point Energies -923.972102 Eh
Sum of electronic and thermal Energies -923.951791 Eh
Sum of electronic and thermal Enthalpies -923.950846 Eh
Sum of electronic and thermal Free Energies -924.022867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8584 2.6773 1.4043 3.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2745 -130.4799 -133.1121 2.7678 1.3053 1.6449

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