GENERAL INFO

Title: 000015956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -802.650416617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 4.2917 -2.2007 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5090 -87.7917 -94.2896 -11.1888 -6.7439 1.9008

JOB |

Energies

Energy Value Units
SCF Done: -802.650402853 Eh
Zero-point correction 0.233189 Eh
Thermal correction to Energy 0.250791 Eh
Thermal correction to Enthalpy 0.251735 Eh
Thermal correction to Gibbs Free Energy 0.187230 Eh
Sum of electronic and zero-point Energies -802.417214 Eh
Sum of electronic and thermal Energies -802.399612 Eh
Sum of electronic and thermal Enthalpies -802.398668 Eh
Sum of electronic and thermal Free Energies -802.463173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2042 4.4026 2.0042 4.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4525 -88.7812 -95.4285 10.3129 -5.8130 -1.3137

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