GENERAL INFO

Title: 000183631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1041.34660164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4275 -1.3478 -1.4343 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1900 -121.8650 -153.6323 -2.2454 -4.6228 -11.7563

JOB |

Energies

Energy Value Units
SCF Done: -1041.34654137 Eh
Zero-point correction 0.438408 Eh
Thermal correction to Energy 0.464110 Eh
Thermal correction to Enthalpy 0.465054 Eh
Thermal correction to Gibbs Free Energy 0.378575 Eh
Sum of electronic and zero-point Energies -1040.908133 Eh
Sum of electronic and thermal Energies -1040.882431 Eh
Sum of electronic and thermal Enthalpies -1040.881487 Eh
Sum of electronic and thermal Free Energies -1040.967967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4442 1.0191 1.6804 2.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1575 -118.7315 -157.2594 1.5988 4.9832 -4.8251

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