GENERAL INFO

Title: 000245433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152476
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: -690.683941630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7319 1.7232 0.3640 1.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2622 -82.3561 -85.2785 2.2519 4.5658 -3.9214

JOB |

Energies

Energy Value Units
SCF Done: -690.683925560 Eh
Zero-point correction 0.249653 Eh
Thermal correction to Energy 0.263834 Eh
Thermal correction to Enthalpy 0.264778 Eh
Thermal correction to Gibbs Free Energy 0.206368 Eh
Sum of electronic and zero-point Energies -690.434273 Eh
Sum of electronic and thermal Energies -690.420092 Eh
Sum of electronic and thermal Enthalpies -690.419147 Eh
Sum of electronic and thermal Free Energies -690.477558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7137 -1.3738 1.1139 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2441 -79.9000 -88.0077 -0.3450 -5.1628 1.3170

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