GENERAL INFO

Title: 000027812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -963.688545869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4679 -1.1647 -1.0355 6.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1975 -125.8841 -133.5593 2.6136 -8.4106 -1.9841

JOB |

Energies

Energy Value Units
SCF Done: -963.688562539 Eh
Zero-point correction 0.392345 Eh
Thermal correction to Energy 0.413600 Eh
Thermal correction to Enthalpy 0.414544 Eh
Thermal correction to Gibbs Free Energy 0.343692 Eh
Sum of electronic and zero-point Energies -963.296217 Eh
Sum of electronic and thermal Energies -963.274963 Eh
Sum of electronic and thermal Enthalpies -963.274019 Eh
Sum of electronic and thermal Free Energies -963.344871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4999 1.1391 -0.8441 6.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0304 -126.4941 -132.9933 0.6706 9.1004 3.0215

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