GENERAL INFO

Title: 000273617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.688187905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2435 0.8001 -0.0156 0.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5694 -72.8752 -94.1925 -1.6218 6.0362 -2.7447

JOB |

Energies

Energy Value Units
SCF Done: -690.688134382 Eh
Zero-point correction 0.247048 Eh
Thermal correction to Energy 0.263160 Eh
Thermal correction to Enthalpy 0.264104 Eh
Thermal correction to Gibbs Free Energy 0.198511 Eh
Sum of electronic and zero-point Energies -690.441086 Eh
Sum of electronic and thermal Energies -690.424974 Eh
Sum of electronic and thermal Enthalpies -690.424030 Eh
Sum of electronic and thermal Free Energies -690.489623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -0.8333 0.0119 0.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1112 -73.8145 -95.1025 -0.2101 -4.3808 -0.4940

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