GENERAL INFO

Title: 000093057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 2
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: -966.173771028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7645 -1.0837 -0.2099 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8858 -128.5329 -136.8160 -12.1647 13.9096 0.5503

JOB |

Energies

Energy Value Units
SCF Done: -966.173769256 Eh
Zero-point correction 0.439817 Eh
Thermal correction to Energy 0.461365 Eh
Thermal correction to Enthalpy 0.462309 Eh
Thermal correction to Gibbs Free Energy 0.390782 Eh
Sum of electronic and zero-point Energies -965.733952 Eh
Sum of electronic and thermal Energies -965.712404 Eh
Sum of electronic and thermal Enthalpies -965.711460 Eh
Sum of electronic and thermal Free Energies -965.782987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7744 -1.0487 -0.2109 3.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1958 -128.8000 -136.8791 -12.6737 14.2050 0.6276

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