GENERAL INFO

Title: 000263165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167866
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: -500.159498030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1684 3.7468 -0.6291 4.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3698 -60.6748 -62.0540 7.4126 -2.5446 -1.5274

JOB |

Energies

Energy Value Units
SCF Done: -500.159513035 Eh
Zero-point correction 0.206481 Eh
Thermal correction to Energy 0.217160 Eh
Thermal correction to Enthalpy 0.218104 Eh
Thermal correction to Gibbs Free Energy 0.171004 Eh
Sum of electronic and zero-point Energies -499.953032 Eh
Sum of electronic and thermal Energies -499.942353 Eh
Sum of electronic and thermal Enthalpies -499.941409 Eh
Sum of electronic and thermal Free Energies -499.988509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8616 -3.4510 -1.9403 4.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8679 -62.2781 -61.9395 -6.7268 -3.6279 0.9246

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