GENERAL INFO

Title: 000270547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O4
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: -1036.76782342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 -1.6231 -1.8528 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2392 -134.7169 -120.2638 4.8802 -2.3459 -4.9989

JOB |

Energies

Energy Value Units
SCF Done: -1036.76788853 Eh
Zero-point correction 0.366459 Eh
Thermal correction to Energy 0.389238 Eh
Thermal correction to Enthalpy 0.390182 Eh
Thermal correction to Gibbs Free Energy 0.311323 Eh
Sum of electronic and zero-point Energies -1036.401429 Eh
Sum of electronic and thermal Energies -1036.378650 Eh
Sum of electronic and thermal Enthalpies -1036.377706 Eh
Sum of electronic and thermal Free Energies -1036.456566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1362 1.3948 -1.9720 2.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8763 -132.8823 -122.0111 4.7828 1.1987 7.4867

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