GENERAL INFO

Title: 000110267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -925.494090730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9394 -0.7569 -1.0971 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4630 -128.3569 -133.0223 -1.0001 4.1492 -1.4906

JOB |

Energies

Energy Value Units
SCF Done: -925.494122554 Eh
Zero-point correction 0.372012 Eh
Thermal correction to Energy 0.392599 Eh
Thermal correction to Enthalpy 0.393544 Eh
Thermal correction to Gibbs Free Energy 0.318945 Eh
Sum of electronic and zero-point Energies -925.122111 Eh
Sum of electronic and thermal Energies -925.101523 Eh
Sum of electronic and thermal Enthalpies -925.100579 Eh
Sum of electronic and thermal Free Energies -925.175177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9341 -0.8833 1.0035 1.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3405 -128.8275 -132.7300 0.4658 4.2103 1.9738

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