GENERAL INFO

Title: 000016189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1002.90516077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4732 0.3663 -0.3955 3.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7828 -136.2085 -140.5830 9.6885 10.8031 -3.8578

JOB |

Energies

Energy Value Units
SCF Done: -1002.90510474 Eh
Zero-point correction 0.419392 Eh
Thermal correction to Energy 0.442257 Eh
Thermal correction to Enthalpy 0.443201 Eh
Thermal correction to Gibbs Free Energy 0.368137 Eh
Sum of electronic and zero-point Energies -1002.485713 Eh
Sum of electronic and thermal Energies -1002.462848 Eh
Sum of electronic and thermal Enthalpies -1002.461903 Eh
Sum of electronic and thermal Free Energies -1002.536968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4803 -0.2992 0.3930 3.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4490 -136.0221 -140.5074 -9.3074 -10.8543 -3.7434

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