GENERAL INFO

Title: 000089488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.237857595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0473 -1.9354 0.3465 4.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2096 -65.2443 -67.8681 -6.7960 0.9152 -0.1558

JOB |

Energies

Energy Value Units
SCF Done: -465.237854959 Eh
Zero-point correction 0.235267 Eh
Thermal correction to Energy 0.247088 Eh
Thermal correction to Enthalpy 0.248032 Eh
Thermal correction to Gibbs Free Energy 0.197635 Eh
Sum of electronic and zero-point Energies -465.002587 Eh
Sum of electronic and thermal Energies -464.990767 Eh
Sum of electronic and thermal Enthalpies -464.989823 Eh
Sum of electronic and thermal Free Energies -465.040220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0399 1.9386 0.4097 4.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1154 -65.1824 -67.8937 -6.9622 -1.2397 0.0920

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