GENERAL INFO

Title: 000106721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1157.89545673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8681 -0.6089 0.9297 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9558 -169.5986 -159.3167 5.4506 6.7316 1.7614

JOB |

Energies

Energy Value Units
SCF Done: -1157.89536615 Eh
Zero-point correction 0.500793 Eh
Thermal correction to Energy 0.529023 Eh
Thermal correction to Enthalpy 0.529967 Eh
Thermal correction to Gibbs Free Energy 0.437017 Eh
Sum of electronic and zero-point Energies -1157.394574 Eh
Sum of electronic and thermal Energies -1157.366343 Eh
Sum of electronic and thermal Enthalpies -1157.365399 Eh
Sum of electronic and thermal Free Energies -1157.458349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8883 0.9626 0.5233 1.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0883 -168.4337 -160.0090 2.4442 -8.7385 3.4300

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