GENERAL INFO

Title: 000100577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1005.42978772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7519 -0.6107 -0.9372 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1774 -145.3334 -146.4700 -10.4333 8.8914 -0.0979

JOB |

Energies

Energy Value Units
SCF Done: -1005.42990371 Eh
Zero-point correction 0.461895 Eh
Thermal correction to Energy 0.487477 Eh
Thermal correction to Enthalpy 0.488422 Eh
Thermal correction to Gibbs Free Energy 0.407076 Eh
Sum of electronic and zero-point Energies -1004.968008 Eh
Sum of electronic and thermal Energies -1004.942426 Eh
Sum of electronic and thermal Enthalpies -1004.941482 Eh
Sum of electronic and thermal Free Energies -1005.022828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5714 -1.1823 0.9037 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4272 -148.7618 -146.4343 4.8832 9.0074 -1.8200

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