GENERAL INFO

Title: 000179963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1149.92606426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7522 2.3278 1.2832 4.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0445 -140.8030 -141.9556 10.9865 14.3134 -2.3816

JOB |

Energies

Energy Value Units
SCF Done: -1149.92612153 Eh
Zero-point correction 0.376644 Eh
Thermal correction to Energy 0.400901 Eh
Thermal correction to Enthalpy 0.401845 Eh
Thermal correction to Gibbs Free Energy 0.319175 Eh
Sum of electronic and zero-point Energies -1149.549478 Eh
Sum of electronic and thermal Energies -1149.525221 Eh
Sum of electronic and thermal Enthalpies -1149.524277 Eh
Sum of electronic and thermal Free Energies -1149.606946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7215 -0.8947 2.5477 4.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5400 -139.1135 -143.4698 -1.0264 -17.2483 0.0123

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