GENERAL INFO

Title: 000183209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 1
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: -924.367522659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0948 1.4433 1.0126 2.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5986 -124.5829 -142.1790 -4.4548 -2.1049 -1.7273

JOB |

Energies

Energy Value Units
SCF Done: -924.367403505 Eh
Zero-point correction 0.355416 Eh
Thermal correction to Energy 0.373237 Eh
Thermal correction to Enthalpy 0.374181 Eh
Thermal correction to Gibbs Free Energy 0.310161 Eh
Sum of electronic and zero-point Energies -924.011987 Eh
Sum of electronic and thermal Energies -923.994166 Eh
Sum of electronic and thermal Enthalpies -923.993222 Eh
Sum of electronic and thermal Free Energies -924.057243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 1.6879 -0.5436 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1295 -126.8457 -139.6483 4.7151 -0.7394 6.3644

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