GENERAL INFO

Title: 000161362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101708
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: -1071.47562770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1284 -7.6575 -1.5440 7.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3423 -134.5709 -132.9596 1.7773 -5.1549 -1.4227

JOB |

Energies

Energy Value Units
SCF Done: -1071.47563355 Eh
Zero-point correction 0.320731 Eh
Thermal correction to Energy 0.341902 Eh
Thermal correction to Enthalpy 0.342846 Eh
Thermal correction to Gibbs Free Energy 0.268240 Eh
Sum of electronic and zero-point Energies -1071.154902 Eh
Sum of electronic and thermal Energies -1071.133732 Eh
Sum of electronic and thermal Enthalpies -1071.132787 Eh
Sum of electronic and thermal Free Energies -1071.207394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0528 -7.6986 1.3842 7.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2735 -135.0045 -132.9371 -2.1551 -5.0299 1.4608

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