GENERAL INFO

Title: 000231972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139613
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: -690.658403287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0288 0.4331 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9337 -74.2349 -91.4885 0.0030 0.0003 -2.5289

JOB |

Energies

Energy Value Units
SCF Done: -690.658343111 Eh
Zero-point correction 0.251579 Eh
Thermal correction to Energy 0.264291 Eh
Thermal correction to Enthalpy 0.265235 Eh
Thermal correction to Gibbs Free Energy 0.212092 Eh
Sum of electronic and zero-point Energies -690.406764 Eh
Sum of electronic and thermal Energies -690.394052 Eh
Sum of electronic and thermal Enthalpies -690.393108 Eh
Sum of electronic and thermal Free Energies -690.446251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.9537 -0.6975 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9333 -73.7827 -91.8833 -0.0026 -0.0009 -0.2125

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