GENERAL INFO

Title: 000247730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149791
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: -1042.48561649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7115 0.6507 -1.9701 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6263 -141.4303 -144.9034 -10.0518 18.3687 5.1459

JOB |

Energies

Energy Value Units
SCF Done: -1042.48568201 Eh
Zero-point correction 0.466487 Eh
Thermal correction to Energy 0.489278 Eh
Thermal correction to Enthalpy 0.490222 Eh
Thermal correction to Gibbs Free Energy 0.415999 Eh
Sum of electronic and zero-point Energies -1042.019195 Eh
Sum of electronic and thermal Energies -1041.996404 Eh
Sum of electronic and thermal Enthalpies -1041.995460 Eh
Sum of electronic and thermal Free Energies -1042.069683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6944 0.7133 1.9544 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2715 -141.9008 -144.9028 10.9565 18.3611 -5.4614

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