GENERAL INFO

Title: 000241302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3
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: -500.144160033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5544 0.7262 1.4731 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8485 -59.4296 -56.7512 3.6193 -2.2627 -4.1154

JOB |

Energies

Energy Value Units
SCF Done: -500.144182514 Eh
Zero-point correction 0.205779 Eh
Thermal correction to Energy 0.217134 Eh
Thermal correction to Enthalpy 0.218078 Eh
Thermal correction to Gibbs Free Energy 0.167001 Eh
Sum of electronic and zero-point Energies -499.938403 Eh
Sum of electronic and thermal Energies -499.927049 Eh
Sum of electronic and thermal Enthalpies -499.926104 Eh
Sum of electronic and thermal Free Energies -499.977181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5138 -0.5893 -1.5470 1.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6104 -58.7000 -57.5657 -4.1428 2.7029 -4.1084

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