GENERAL INFO

Title: 000033107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22032
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: -461.668806217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1480 -1.4048 0.0452 1.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2264 -62.3163 -68.7062 1.4907 0.0147 -0.1826

JOB |

Energies

Energy Value Units
SCF Done: -461.668812683 Eh
Zero-point correction 0.169177 Eh
Thermal correction to Energy 0.178947 Eh
Thermal correction to Enthalpy 0.179891 Eh
Thermal correction to Gibbs Free Energy 0.133976 Eh
Sum of electronic and zero-point Energies -461.499636 Eh
Sum of electronic and thermal Energies -461.489866 Eh
Sum of electronic and thermal Enthalpies -461.488922 Eh
Sum of electronic and thermal Free Energies -461.534837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 1.3996 0.0016 1.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1343 -62.4215 -68.7115 1.1493 0.0010 -0.0010

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