GENERAL INFO

Title: 000102178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82227
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: -1116.46683661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4023 3.0814 -0.9173 6.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5854 -147.1271 -148.9019 0.4036 25.6094 2.0402

JOB |

Energies

Energy Value Units
SCF Done: -1116.46683685 Eh
Zero-point correction 0.446229 Eh
Thermal correction to Energy 0.470288 Eh
Thermal correction to Enthalpy 0.471232 Eh
Thermal correction to Gibbs Free Energy 0.394780 Eh
Sum of electronic and zero-point Energies -1116.020608 Eh
Sum of electronic and thermal Energies -1115.996549 Eh
Sum of electronic and thermal Enthalpies -1115.995605 Eh
Sum of electronic and thermal Free Energies -1116.072057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4134 3.0604 -0.9220 6.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0299 -147.0138 -149.2373 0.7898 25.8671 2.0200

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