GENERAL INFO

Title: 000183737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 1
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: -891.032769561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 0.9766 0.8468 1.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8939 -131.4377 -132.8032 1.2502 -2.3713 7.6742

JOB |

Energies

Energy Value Units
SCF Done: -891.032777855 Eh
Zero-point correction 0.431594 Eh
Thermal correction to Energy 0.454040 Eh
Thermal correction to Enthalpy 0.454985 Eh
Thermal correction to Gibbs Free Energy 0.376744 Eh
Sum of electronic and zero-point Energies -890.601184 Eh
Sum of electronic and thermal Energies -890.578738 Eh
Sum of electronic and thermal Enthalpies -890.577793 Eh
Sum of electronic and thermal Free Energies -890.656034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2617 -1.2468 0.3556 1.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7445 -125.8232 -138.4860 -0.2579 2.3832 -4.4776

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