GENERAL INFO

Title: 000220119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128379
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: -462.831844703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4026 -1.1343 0.4461 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0197 -65.7656 -65.0266 -2.2287 1.8149 -1.7639

JOB |

Energies

Energy Value Units
SCF Done: -462.831776842 Eh
Zero-point correction 0.190497 Eh
Thermal correction to Energy 0.201261 Eh
Thermal correction to Enthalpy 0.202205 Eh
Thermal correction to Gibbs Free Energy 0.153067 Eh
Sum of electronic and zero-point Energies -462.641280 Eh
Sum of electronic and thermal Energies -462.630516 Eh
Sum of electronic and thermal Enthalpies -462.629572 Eh
Sum of electronic and thermal Free Energies -462.678710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4763 -0.8325 0.7618 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0329 -66.5379 -63.8635 -1.4987 2.3418 -1.3439

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