GENERAL INFO

Title: 000147110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 5
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: -1111.70237684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9202 3.0078 0.9689 3.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6097 -134.9418 -148.3757 -4.3431 9.7730 -8.1183

JOB |

Energies

Energy Value Units
SCF Done: -1111.70229744 Eh
Zero-point correction 0.364964 Eh
Thermal correction to Energy 0.389651 Eh
Thermal correction to Enthalpy 0.390595 Eh
Thermal correction to Gibbs Free Energy 0.306273 Eh
Sum of electronic and zero-point Energies -1111.337333 Eh
Sum of electronic and thermal Energies -1111.312646 Eh
Sum of electronic and thermal Enthalpies -1111.311702 Eh
Sum of electronic and thermal Free Energies -1111.396025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8734 2.3283 2.1568 3.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4264 -131.3141 -152.3512 -8.5766 7.6014 -0.9199

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