GENERAL INFO

Title: 000235985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136780
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: -1042.47472763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6755 0.0451 -0.1510 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4070 -133.9119 -151.2317 1.1783 -19.3450 6.0381

JOB |

Energies

Energy Value Units
SCF Done: -1042.47468143 Eh
Zero-point correction 0.464474 Eh
Thermal correction to Energy 0.487781 Eh
Thermal correction to Enthalpy 0.488725 Eh
Thermal correction to Gibbs Free Energy 0.414212 Eh
Sum of electronic and zero-point Energies -1042.010207 Eh
Sum of electronic and thermal Energies -1041.986900 Eh
Sum of electronic and thermal Enthalpies -1041.985956 Eh
Sum of electronic and thermal Free Energies -1042.060469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6744 -0.0933 0.1568 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7441 -133.2824 -151.9370 -1.1845 19.3162 5.3745

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