GENERAL INFO

Title: 000263324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.429469480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3745 -1.7229 0.3803 3.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9719 -135.8066 -125.9354 0.2879 2.9391 7.1810

JOB |

Energies

Energy Value Units
SCF Done: -960.429412289 Eh
Zero-point correction 0.343874 Eh
Thermal correction to Energy 0.362953 Eh
Thermal correction to Enthalpy 0.363897 Eh
Thermal correction to Gibbs Free Energy 0.297356 Eh
Sum of electronic and zero-point Energies -960.085538 Eh
Sum of electronic and thermal Energies -960.066460 Eh
Sum of electronic and thermal Enthalpies -960.065515 Eh
Sum of electronic and thermal Free Energies -960.132056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4717 -1.5128 0.3996 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7785 -135.7575 -125.7604 -0.3960 3.2550 6.7523

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