GENERAL INFO

Title: 000299022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O2
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: -1000.65851181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8754 -4.0542 0.9096 4.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4122 -131.9578 -135.0311 0.9081 0.1618 -3.6939

JOB |

Energies

Energy Value Units
SCF Done: -1000.65844482 Eh
Zero-point correction 0.375739 Eh
Thermal correction to Energy 0.398090 Eh
Thermal correction to Enthalpy 0.399034 Eh
Thermal correction to Gibbs Free Energy 0.322576 Eh
Sum of electronic and zero-point Energies -1000.282706 Eh
Sum of electronic and thermal Energies -1000.260355 Eh
Sum of electronic and thermal Enthalpies -1000.259411 Eh
Sum of electronic and thermal Free Energies -1000.335869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9955 -4.1283 0.0280 4.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0408 -130.5964 -136.3749 1.5066 0.4035 -3.0609

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