GENERAL INFO

Title: 000095398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 3
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: -577.497062394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3063 1.2534 2.3391 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9948 -72.4750 -74.5252 -1.4116 -1.8912 -5.6217

JOB |

Energies

Energy Value Units
SCF Done: -577.497042009 Eh
Zero-point correction 0.235157 Eh
Thermal correction to Energy 0.250378 Eh
Thermal correction to Enthalpy 0.251322 Eh
Thermal correction to Gibbs Free Energy 0.190631 Eh
Sum of electronic and zero-point Energies -577.261885 Eh
Sum of electronic and thermal Energies -577.246664 Eh
Sum of electronic and thermal Enthalpies -577.245720 Eh
Sum of electronic and thermal Free Energies -577.306411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2022 -1.5541 -2.3027 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3654 -72.3267 -75.5508 1.6583 1.4192 -5.9076

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