GENERAL INFO

Title: 000145401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -463.975508707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 1.4858 1.7010 2.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0168 -62.8439 -66.6485 2.9097 4.1393 1.0700

JOB |

Energies

Energy Value Units
SCF Done: -463.975476908 Eh
Zero-point correction 0.213677 Eh
Thermal correction to Energy 0.223905 Eh
Thermal correction to Enthalpy 0.224849 Eh
Thermal correction to Gibbs Free Energy 0.178034 Eh
Sum of electronic and zero-point Energies -463.761800 Eh
Sum of electronic and thermal Energies -463.751572 Eh
Sum of electronic and thermal Enthalpies -463.750628 Eh
Sum of electronic and thermal Free Energies -463.797443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3497 -1.7968 1.3803 2.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7704 -62.7701 -66.9799 3.5841 -3.3519 -0.1311

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