GENERAL INFO

Title: 000093231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59425
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: -463.994650477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3460 -0.6857 2.8168 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7445 -65.2650 -71.6922 1.0568 -1.9602 1.4857

JOB |

Energies

Energy Value Units
SCF Done: -463.994617579 Eh
Zero-point correction 0.209193 Eh
Thermal correction to Energy 0.221967 Eh
Thermal correction to Enthalpy 0.222911 Eh
Thermal correction to Gibbs Free Energy 0.168684 Eh
Sum of electronic and zero-point Energies -463.785424 Eh
Sum of electronic and thermal Energies -463.772650 Eh
Sum of electronic and thermal Enthalpies -463.771706 Eh
Sum of electronic and thermal Free Energies -463.825934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 1.2203 2.6322 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7596 -66.2146 -70.7791 1.2690 1.7193 -2.6679

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