GENERAL INFO

Title: 000001251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1025
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: -966.140139817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3672 -0.8453 0.9467 2.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6833 -139.9824 -137.3819 -5.3804 3.0473 1.3109

JOB |

Energies

Energy Value Units
SCF Done: -966.140170207 Eh
Zero-point correction 0.435938 Eh
Thermal correction to Energy 0.459025 Eh
Thermal correction to Enthalpy 0.459970 Eh
Thermal correction to Gibbs Free Energy 0.384648 Eh
Sum of electronic and zero-point Energies -965.704232 Eh
Sum of electronic and thermal Energies -965.681145 Eh
Sum of electronic and thermal Enthalpies -965.680201 Eh
Sum of electronic and thermal Free Energies -965.755522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3684 -0.7474 1.0199 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3735 -139.1841 -138.0411 -5.5989 3.4957 1.6684

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