GENERAL INFO

Title: 000160654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1080.49308398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8865 -2.0086 2.3711 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9879 -148.9550 -147.2495 11.1884 -16.7975 3.1443

JOB |

Energies

Energy Value Units
SCF Done: -1080.49302636 Eh
Zero-point correction 0.469860 Eh
Thermal correction to Energy 0.494336 Eh
Thermal correction to Enthalpy 0.495280 Eh
Thermal correction to Gibbs Free Energy 0.417565 Eh
Sum of electronic and zero-point Energies -1080.023167 Eh
Sum of electronic and thermal Energies -1079.998691 Eh
Sum of electronic and thermal Enthalpies -1079.997746 Eh
Sum of electronic and thermal Free Energies -1080.075461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0095 1.8573 2.3410 4.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2569 -147.8555 -146.9375 9.1609 16.3453 -2.2648

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