GENERAL INFO

Title: 000068586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1004.16190801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5363 1.2699 -0.1357 1.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1890 -136.2135 -141.3323 -12.3353 10.9681 -4.7153

JOB |

Energies

Energy Value Units
SCF Done: -1004.16191402 Eh
Zero-point correction 0.443339 Eh
Thermal correction to Energy 0.466261 Eh
Thermal correction to Enthalpy 0.467205 Eh
Thermal correction to Gibbs Free Energy 0.393540 Eh
Sum of electronic and zero-point Energies -1003.718575 Eh
Sum of electronic and thermal Energies -1003.695654 Eh
Sum of electronic and thermal Enthalpies -1003.694709 Eh
Sum of electronic and thermal Free Energies -1003.768374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5440 -1.2644 -0.1541 1.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3608 -136.4022 -140.8710 -12.4046 -10.7640 4.8393

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