GENERAL INFO

Title: 000007198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -690.708644503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2514 0.7772 1.7025 1.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6543 -84.7396 -85.7125 -6.4595 2.0702 1.4775

JOB |

Energies

Energy Value Units
SCF Done: -690.708588580 Eh
Zero-point correction 0.249020 Eh
Thermal correction to Energy 0.264311 Eh
Thermal correction to Enthalpy 0.265255 Eh
Thermal correction to Gibbs Free Energy 0.204100 Eh
Sum of electronic and zero-point Energies -690.459569 Eh
Sum of electronic and thermal Energies -690.444278 Eh
Sum of electronic and thermal Enthalpies -690.443333 Eh
Sum of electronic and thermal Free Energies -690.504488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2524 1.3603 1.2851 1.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4096 -83.9035 -86.6298 -4.9836 4.0460 0.9363

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