GENERAL INFO

Title: 000226536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O5
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: -1111.93826468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6372 -0.5974 -3.9213 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0101 -157.5902 -137.7512 3.8260 19.8352 9.7439

JOB |

Energies

Energy Value Units
SCF Done: -1111.93825304 Eh
Zero-point correction 0.376573 Eh
Thermal correction to Energy 0.396531 Eh
Thermal correction to Enthalpy 0.397476 Eh
Thermal correction to Gibbs Free Energy 0.329404 Eh
Sum of electronic and zero-point Energies -1111.561680 Eh
Sum of electronic and thermal Energies -1111.541722 Eh
Sum of electronic and thermal Enthalpies -1111.540777 Eh
Sum of electronic and thermal Free Energies -1111.608849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6133 0.7063 -3.9131 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3015 -157.0695 -138.0986 3.9850 -19.3386 -10.2811

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