GENERAL INFO

Title: 000010724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -461.684254650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 -3.6983 -0.2279 3.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9638 -67.0904 -66.2492 7.0842 0.7169 0.3808

JOB |

Energies

Energy Value Units
SCF Done: -461.684215021 Eh
Zero-point correction 0.171604 Eh
Thermal correction to Energy 0.180271 Eh
Thermal correction to Enthalpy 0.181215 Eh
Thermal correction to Gibbs Free Energy 0.137785 Eh
Sum of electronic and zero-point Energies -461.512611 Eh
Sum of electronic and thermal Energies -461.503944 Eh
Sum of electronic and thermal Enthalpies -461.503000 Eh
Sum of electronic and thermal Free Energies -461.546430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0369 -3.7382 -0.1926 3.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3441 -67.7828 -66.2445 6.5187 0.7005 0.4224

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