GENERAL INFO

Title: 000146591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1071.44747938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5001 0.5037 1.8240 1.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8384 -118.1492 -129.8610 -4.7689 11.3874 -4.3867

JOB |

Energies

Energy Value Units
SCF Done: -1071.44750686 Eh
Zero-point correction 0.321027 Eh
Thermal correction to Energy 0.340807 Eh
Thermal correction to Enthalpy 0.341751 Eh
Thermal correction to Gibbs Free Energy 0.272227 Eh
Sum of electronic and zero-point Energies -1071.126480 Eh
Sum of electronic and thermal Energies -1071.106700 Eh
Sum of electronic and thermal Enthalpies -1071.105755 Eh
Sum of electronic and thermal Free Energies -1071.175280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4904 0.4174 -1.8483 1.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3410 -118.1669 -130.5199 5.8325 11.1843 3.3600

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