GENERAL INFO

Title: 000274431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.027649838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3257 0.9273 1.8068 2.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6148 -62.5529 -52.0270 3.2446 -5.0890 1.4269

JOB |

Energies

Energy Value Units
SCF Done: -425.027658789 Eh
Zero-point correction 0.201130 Eh
Thermal correction to Energy 0.211443 Eh
Thermal correction to Enthalpy 0.212387 Eh
Thermal correction to Gibbs Free Energy 0.165397 Eh
Sum of electronic and zero-point Energies -424.826528 Eh
Sum of electronic and thermal Energies -424.816216 Eh
Sum of electronic and thermal Enthalpies -424.815272 Eh
Sum of electronic and thermal Free Energies -424.862262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3375 -0.8298 -1.8449 2.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4405 -62.6532 -52.0576 -3.4740 4.9464 1.1654

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