GENERAL INFO

Title: 000093040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.382837533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3129 4.7185 -0.4278 5.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1147 -94.6576 -87.8206 12.7726 -0.7071 -0.2410

JOB |

Energies

Energy Value Units
SCF Done: -726.382827040 Eh
Zero-point correction 0.210316 Eh
Thermal correction to Energy 0.223771 Eh
Thermal correction to Enthalpy 0.224715 Eh
Thermal correction to Gibbs Free Energy 0.170858 Eh
Sum of electronic and zero-point Energies -726.172511 Eh
Sum of electronic and thermal Energies -726.159056 Eh
Sum of electronic and thermal Enthalpies -726.158112 Eh
Sum of electronic and thermal Free Energies -726.211969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 -4.7640 0.5304 5.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4490 -95.2659 -87.8643 -12.1918 0.9308 0.1626

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