GENERAL INFO

Title: 000121302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1152.15867756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0021 7.5325 7.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0668 -141.9028 -167.3469 2.0152 0.0019 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1152.15879575 Eh
Zero-point correction 0.402513 Eh
Thermal correction to Energy 0.428828 Eh
Thermal correction to Enthalpy 0.429772 Eh
Thermal correction to Gibbs Free Energy 0.346089 Eh
Sum of electronic and zero-point Energies -1151.756283 Eh
Sum of electronic and thermal Energies -1151.729968 Eh
Sum of electronic and thermal Enthalpies -1151.729024 Eh
Sum of electronic and thermal Free Energies -1151.812706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0003 -7.5330 7.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2966 -141.6711 -168.3965 -1.6801 -0.0003 0.0003

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