GENERAL INFO

Title: 000177043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4
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: -727.518068999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0897 -1.0701 -0.5050 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0075 -71.6708 -89.3063 18.5090 -2.0928 5.5947

JOB |

Energies

Energy Value Units
SCF Done: -727.518077783 Eh
Zero-point correction 0.229206 Eh
Thermal correction to Energy 0.245389 Eh
Thermal correction to Enthalpy 0.246333 Eh
Thermal correction to Gibbs Free Energy 0.184582 Eh
Sum of electronic and zero-point Energies -727.288872 Eh
Sum of electronic and thermal Energies -727.272689 Eh
Sum of electronic and thermal Enthalpies -727.271745 Eh
Sum of electronic and thermal Free Energies -727.333495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 -1.4270 -0.2609 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8839 -62.1664 -89.1804 4.7071 -2.1069 0.7518

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