GENERAL INFO

Title: 000156089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 4
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: -1036.75861023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6959 -4.1988 -3.8091 5.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0415 -147.0576 -145.2920 -4.2633 2.9035 10.4039

JOB |

Energies

Energy Value Units
SCF Done: -1036.75861767 Eh
Zero-point correction 0.369113 Eh
Thermal correction to Energy 0.389756 Eh
Thermal correction to Enthalpy 0.390700 Eh
Thermal correction to Gibbs Free Energy 0.319735 Eh
Sum of electronic and zero-point Energies -1036.389505 Eh
Sum of electronic and thermal Energies -1036.368862 Eh
Sum of electronic and thermal Enthalpies -1036.367918 Eh
Sum of electronic and thermal Free Energies -1036.438883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7272 -4.3174 -3.6595 5.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1895 -146.9075 -145.9568 -3.8058 3.2539 10.2248

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