GENERAL INFO

Title: 000150858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 4
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: -1116.46442824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5969 -2.1116 -0.3777 5.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7963 -146.1904 -148.1296 -3.7185 -21.1943 -8.9878

JOB |

Energies

Energy Value Units
SCF Done: -1116.46442473 Eh
Zero-point correction 0.446207 Eh
Thermal correction to Energy 0.470442 Eh
Thermal correction to Enthalpy 0.471387 Eh
Thermal correction to Gibbs Free Energy 0.393755 Eh
Sum of electronic and zero-point Energies -1116.018218 Eh
Sum of electronic and thermal Energies -1115.993982 Eh
Sum of electronic and thermal Enthalpies -1115.993038 Eh
Sum of electronic and thermal Free Energies -1116.070669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6060 2.0944 -0.3366 5.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1970 -146.1642 -148.4904 -3.6451 21.6854 9.0304

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