GENERAL INFO

Title: 000231388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O3
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: -501.331815881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9442 0.8147 -1.0384 1.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1478 -63.6157 -64.5623 5.3166 -2.7074 6.7381

JOB |

Energies

Energy Value Units
SCF Done: -501.331788624 Eh
Zero-point correction 0.224400 Eh
Thermal correction to Energy 0.236955 Eh
Thermal correction to Enthalpy 0.237899 Eh
Thermal correction to Gibbs Free Energy 0.185613 Eh
Sum of electronic and zero-point Energies -501.107388 Eh
Sum of electronic and thermal Energies -501.094834 Eh
Sum of electronic and thermal Enthalpies -501.093890 Eh
Sum of electronic and thermal Free Energies -501.146175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5191 1.0325 1.1394 1.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8628 -59.6959 -64.5092 3.4409 8.2653 -3.8636

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