GENERAL INFO

Title: 000177156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1112.86310730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9238 -3.1532 -2.0796 8.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7165 -144.2544 -148.2588 -20.1705 -2.7592 -3.1035

JOB |

Energies

Energy Value Units
SCF Done: -1112.86310650 Eh
Zero-point correction 0.377341 Eh
Thermal correction to Energy 0.400343 Eh
Thermal correction to Enthalpy 0.401287 Eh
Thermal correction to Gibbs Free Energy 0.323443 Eh
Sum of electronic and zero-point Energies -1112.485765 Eh
Sum of electronic and thermal Energies -1112.462764 Eh
Sum of electronic and thermal Enthalpies -1112.461819 Eh
Sum of electronic and thermal Free Energies -1112.539664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1229 2.8238 1.7584 8.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5753 -142.1511 -147.8050 18.5998 1.4774 -2.6449

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