GENERAL INFO

Title: 000005053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1078.13109520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0736 -2.2420 1.3312 2.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2814 -149.0672 -137.0076 -11.6819 3.0941 5.8457

JOB |

Energies

Energy Value Units
SCF Done: -1078.13103713 Eh
Zero-point correction 0.420280 Eh
Thermal correction to Energy 0.446416 Eh
Thermal correction to Enthalpy 0.447361 Eh
Thermal correction to Gibbs Free Energy 0.356703 Eh
Sum of electronic and zero-point Energies -1077.710758 Eh
Sum of electronic and thermal Energies -1077.684621 Eh
Sum of electronic and thermal Enthalpies -1077.683676 Eh
Sum of electronic and thermal Free Energies -1077.774334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1667 2.4239 0.8453 2.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5646 -151.4812 -136.0087 -12.1123 2.0126 -2.0238

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