GENERAL INFO

Title: 000176087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -961.540140423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4501 0.0055 -0.1261 5.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6780 -126.1995 -134.4242 -0.2214 1.4610 2.5834

JOB |

Energies

Energy Value Units
SCF Done: -961.540025834 Eh
Zero-point correction 0.364524 Eh
Thermal correction to Energy 0.383947 Eh
Thermal correction to Enthalpy 0.384891 Eh
Thermal correction to Gibbs Free Energy 0.315844 Eh
Sum of electronic and zero-point Energies -961.175502 Eh
Sum of electronic and thermal Energies -961.156079 Eh
Sum of electronic and thermal Enthalpies -961.155134 Eh
Sum of electronic and thermal Free Energies -961.224182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4480 0.0129 -0.1667 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4508 -125.5402 -135.0620 -0.0535 -1.5929 -0.8966

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