GENERAL INFO

Title: 000179806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109889
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: -1112.87798342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7008 -2.6581 -0.3320 5.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8272 -168.9838 -141.5691 2.9501 -1.2811 2.2173

JOB |

Energies

Energy Value Units
SCF Done: -1112.87803464 Eh
Zero-point correction 0.375539 Eh
Thermal correction to Energy 0.400082 Eh
Thermal correction to Enthalpy 0.401026 Eh
Thermal correction to Gibbs Free Energy 0.318637 Eh
Sum of electronic and zero-point Energies -1112.502495 Eh
Sum of electronic and thermal Energies -1112.477953 Eh
Sum of electronic and thermal Enthalpies -1112.477009 Eh
Sum of electronic and thermal Free Energies -1112.559397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7588 -2.5478 -0.3642 5.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3113 -166.1453 -144.0790 -4.4128 -1.2923 -8.0999

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