GENERAL INFO

Title: 000076739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1190.16911433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -1.7032 -0.0070 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2967 -144.6685 -159.9116 -0.0294 11.9975 0.0484

JOB |

Energies

Energy Value Units
SCF Done: -1190.16904407 Eh
Zero-point correction 0.406673 Eh
Thermal correction to Energy 0.433903 Eh
Thermal correction to Enthalpy 0.434848 Eh
Thermal correction to Gibbs Free Energy 0.345213 Eh
Sum of electronic and zero-point Energies -1189.762371 Eh
Sum of electronic and thermal Energies -1189.735141 Eh
Sum of electronic and thermal Enthalpies -1189.734197 Eh
Sum of electronic and thermal Free Energies -1189.823831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -1.7032 0.0085 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3782 -144.7405 -157.8323 0.0332 12.7982 -0.0093

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