GENERAL INFO

Title: 000231689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.58315884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.0131 1.9934 1.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8553 -121.0606 -136.2755 -6.9675 0.0540 0.0975

JOB |

Energies

Energy Value Units
SCF Done: -1035.58326709 Eh
Zero-point correction 0.343074 Eh
Thermal correction to Energy 0.365637 Eh
Thermal correction to Enthalpy 0.366581 Eh
Thermal correction to Gibbs Free Energy 0.288594 Eh
Sum of electronic and zero-point Energies -1035.240193 Eh
Sum of electronic and thermal Energies -1035.217630 Eh
Sum of electronic and thermal Enthalpies -1035.216686 Eh
Sum of electronic and thermal Free Energies -1035.294673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0024 1.9938 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7256 -123.1891 -136.8253 5.7349 -0.0002 0.0041

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