GENERAL INFO

Title: 000070296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47212
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: -464.065728746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6417 1.0918 -0.3441 1.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1046 -57.6878 -69.9918 2.9440 -1.0621 -3.9585

JOB |

Energies

Energy Value Units
SCF Done: -464.065726336 Eh
Zero-point correction 0.212898 Eh
Thermal correction to Energy 0.224604 Eh
Thermal correction to Enthalpy 0.225548 Eh
Thermal correction to Gibbs Free Energy 0.175105 Eh
Sum of electronic and zero-point Energies -463.852828 Eh
Sum of electronic and thermal Energies -463.841122 Eh
Sum of electronic and thermal Enthalpies -463.840178 Eh
Sum of electronic and thermal Free Energies -463.890621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6441 1.0969 0.3230 1.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1127 -57.2766 -70.2633 -2.9310 -0.9011 3.5386

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