GENERAL INFO

Title: 000154481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 3
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: -999.666334719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2300 0.0130 -0.0702 3.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1729 -138.5774 -134.1124 -26.0287 -3.8548 -0.2616

JOB |

Energies

Energy Value Units
SCF Done: -999.666300729 Eh
Zero-point correction 0.366966 Eh
Thermal correction to Energy 0.389842 Eh
Thermal correction to Enthalpy 0.390786 Eh
Thermal correction to Gibbs Free Energy 0.308838 Eh
Sum of electronic and zero-point Energies -999.299335 Eh
Sum of electronic and thermal Energies -999.276459 Eh
Sum of electronic and thermal Enthalpies -999.275515 Eh
Sum of electronic and thermal Free Energies -999.357463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2302 -0.0335 0.0476 3.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6753 -137.9362 -134.1262 26.6688 -0.9087 -0.0096

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