GENERAL INFO

Title: 000075386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 2
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: -925.745543551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2989 0.7266 0.1974 0.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6920 -123.4751 -121.5837 0.6794 -7.5601 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -925.745492939 Eh
Zero-point correction 0.387145 Eh
Thermal correction to Energy 0.408316 Eh
Thermal correction to Enthalpy 0.409260 Eh
Thermal correction to Gibbs Free Energy 0.337155 Eh
Sum of electronic and zero-point Energies -925.358348 Eh
Sum of electronic and thermal Energies -925.337177 Eh
Sum of electronic and thermal Enthalpies -925.336233 Eh
Sum of electronic and thermal Free Energies -925.408338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -0.6875 0.3036 0.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1583 -123.3534 -120.2660 0.8303 5.7342 0.6377

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