GENERAL INFO

Title: 000287160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185051
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: -462.811139282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6561 -1.1064 1.0111 1.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9870 -61.2577 -67.6380 -2.6154 3.5008 0.9892

JOB |

Energies

Energy Value Units
SCF Done: -462.811146165 Eh
Zero-point correction 0.190988 Eh
Thermal correction to Energy 0.201255 Eh
Thermal correction to Enthalpy 0.202199 Eh
Thermal correction to Gibbs Free Energy 0.154586 Eh
Sum of electronic and zero-point Energies -462.620158 Eh
Sum of electronic and thermal Energies -462.609892 Eh
Sum of electronic and thermal Enthalpies -462.608947 Eh
Sum of electronic and thermal Free Energies -462.656560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 1.1755 0.9391 1.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2948 -61.3713 -67.4785 -2.6590 -3.1633 -1.3499

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