GENERAL INFO

Title: 000033252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 3
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: -1042.51006669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2197 0.7678 -1.5345 1.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3474 -142.8181 -147.9141 -17.4577 5.7855 6.7473

JOB |

Energies

Energy Value Units
SCF Done: -1042.51007050 Eh
Zero-point correction 0.463143 Eh
Thermal correction to Energy 0.488411 Eh
Thermal correction to Enthalpy 0.489355 Eh
Thermal correction to Gibbs Free Energy 0.407500 Eh
Sum of electronic and zero-point Energies -1042.046928 Eh
Sum of electronic and thermal Energies -1042.021660 Eh
Sum of electronic and thermal Enthalpies -1042.020716 Eh
Sum of electronic and thermal Free Energies -1042.102570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 0.7496 -1.5416 1.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4631 -142.7005 -147.8840 -17.4879 6.1790 6.5484

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