GENERAL INFO

Title: 000261675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.826888231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4039 -2.8545 -0.8145 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4562 -67.6228 -63.1758 -7.2302 -0.2972 -1.2510

JOB |

Energies

Energy Value Units
SCF Done: -462.826874511 Eh
Zero-point correction 0.194045 Eh
Thermal correction to Energy 0.202429 Eh
Thermal correction to Enthalpy 0.203373 Eh
Thermal correction to Gibbs Free Energy 0.160737 Eh
Sum of electronic and zero-point Energies -462.632829 Eh
Sum of electronic and thermal Energies -462.624446 Eh
Sum of electronic and thermal Enthalpies -462.623501 Eh
Sum of electronic and thermal Free Energies -462.666138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3702 2.8719 -0.8107 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1670 -67.9684 -63.1469 -7.2230 0.1859 1.1468

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