GENERAL INFO

Title: 000092652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59830
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: -465.233420792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5494 1.7122 0.9944 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9479 -67.6821 -66.2350 5.3733 3.1802 -0.1769

JOB |

Energies

Energy Value Units
SCF Done: -465.233391220 Eh
Zero-point correction 0.236937 Eh
Thermal correction to Energy 0.247569 Eh
Thermal correction to Enthalpy 0.248513 Eh
Thermal correction to Gibbs Free Energy 0.201381 Eh
Sum of electronic and zero-point Energies -464.996454 Eh
Sum of electronic and thermal Energies -464.985823 Eh
Sum of electronic and thermal Enthalpies -464.984878 Eh
Sum of electronic and thermal Free Energies -465.032010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3839 1.9873 -0.8879 3.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9448 -69.1084 -66.0510 -6.4241 2.7517 0.3164

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