GENERAL INFO

Title: 000019838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.052215382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8020 1.8582 0.0112 2.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9462 -62.5228 -54.9495 -1.8455 -0.0019 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -425.052214396 Eh
Zero-point correction 0.197987 Eh
Thermal correction to Energy 0.208833 Eh
Thermal correction to Enthalpy 0.209777 Eh
Thermal correction to Gibbs Free Energy 0.162170 Eh
Sum of electronic and zero-point Energies -424.854227 Eh
Sum of electronic and thermal Energies -424.843382 Eh
Sum of electronic and thermal Enthalpies -424.842437 Eh
Sum of electronic and thermal Free Energies -424.890044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8117 -1.8541 0.0016 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9880 -62.6565 -54.9493 -1.9800 0.0023 -0.0007

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