GENERAL INFO

Title: 000228863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.157223013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7129 0.4891 -0.3309 2.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2094 -128.7678 -138.2264 4.8486 -19.6747 -0.8999

JOB |

Energies

Energy Value Units
SCF Done: -966.157206957 Eh
Zero-point correction 0.439178 Eh
Thermal correction to Energy 0.460894 Eh
Thermal correction to Enthalpy 0.461839 Eh
Thermal correction to Gibbs Free Energy 0.390009 Eh
Sum of electronic and zero-point Energies -965.718029 Eh
Sum of electronic and thermal Energies -965.696312 Eh
Sum of electronic and thermal Enthalpies -965.695368 Eh
Sum of electronic and thermal Free Energies -965.767198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7129 -0.4984 -0.3175 2.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4820 -128.7357 -138.2995 5.1173 19.6733 0.7261

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