GENERAL INFO

Title: 000039046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 O 3
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: -1232.81918593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 -3.8090 -2.5492 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4123 -174.9570 -172.7066 4.9406 0.4678 2.1183

JOB |

Energies

Energy Value Units
SCF Done: -1232.81919610 Eh
Zero-point correction 0.488324 Eh
Thermal correction to Energy 0.518638 Eh
Thermal correction to Enthalpy 0.519582 Eh
Thermal correction to Gibbs Free Energy 0.425150 Eh
Sum of electronic and zero-point Energies -1232.330872 Eh
Sum of electronic and thermal Energies -1232.300558 Eh
Sum of electronic and thermal Enthalpies -1232.299614 Eh
Sum of electronic and thermal Free Energies -1232.394046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 4.1360 1.8910 4.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1119 -173.4701 -173.1684 -8.4481 0.2507 2.4959

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