GENERAL INFO

Title: 000223999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O3
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: -923.603236549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7633 -0.8539 -0.6964 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6661 -115.5526 -124.3608 22.3559 7.2456 -0.2781

JOB |

Energies

Energy Value Units
SCF Done: -923.603232620 Eh
Zero-point correction 0.361362 Eh
Thermal correction to Energy 0.379728 Eh
Thermal correction to Enthalpy 0.380673 Eh
Thermal correction to Gibbs Free Energy 0.315618 Eh
Sum of electronic and zero-point Energies -923.241871 Eh
Sum of electronic and thermal Energies -923.223504 Eh
Sum of electronic and thermal Enthalpies -923.222560 Eh
Sum of electronic and thermal Free Energies -923.287614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7635 0.8682 0.6766 4.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9593 -115.6934 -124.3055 -22.4512 -7.0645 -0.2067

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