GENERAL INFO

Title: 000112096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88202
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: -465.244102976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1353 -1.9594 -0.7335 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3813 -70.8535 -67.5175 -6.4398 -1.6468 -1.0393

JOB |

Energies

Energy Value Units
SCF Done: -465.244022361 Eh
Zero-point correction 0.241035 Eh
Thermal correction to Energy 0.250115 Eh
Thermal correction to Enthalpy 0.251060 Eh
Thermal correction to Gibbs Free Energy 0.207641 Eh
Sum of electronic and zero-point Energies -465.002988 Eh
Sum of electronic and thermal Energies -464.993907 Eh
Sum of electronic and thermal Enthalpies -464.992963 Eh
Sum of electronic and thermal Free Energies -465.036381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1305 2.0082 0.5964 2.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3404 -70.9278 -67.3832 6.5008 1.1380 -0.8015

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