GENERAL INFO

Title: 000253129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.51120252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3800 -3.3433 3.5832 4.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1379 -148.2301 -143.5790 -15.1774 -10.6978 1.7234

JOB |

Energies

Energy Value Units
SCF Done: -1042.51120629 Eh
Zero-point correction 0.465364 Eh
Thermal correction to Energy 0.488834 Eh
Thermal correction to Enthalpy 0.489778 Eh
Thermal correction to Gibbs Free Energy 0.414353 Eh
Sum of electronic and zero-point Energies -1042.045842 Eh
Sum of electronic and thermal Energies -1042.022372 Eh
Sum of electronic and thermal Enthalpies -1042.021428 Eh
Sum of electronic and thermal Free Energies -1042.096853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3983 3.3719 -3.5544 4.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1092 -148.1032 -143.5256 15.0058 10.9546 1.5553

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