GENERAL INFO

Title: 000094826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -423.561428394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1669 -0.9060 -0.7265 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3616 -52.3268 -60.2619 3.9377 0.0245 -1.0720

JOB |

Energies

Energy Value Units
SCF Done: -423.561430369 Eh
Zero-point correction 0.163574 Eh
Thermal correction to Energy 0.172465 Eh
Thermal correction to Enthalpy 0.173409 Eh
Thermal correction to Gibbs Free Energy 0.127990 Eh
Sum of electronic and zero-point Energies -423.397857 Eh
Sum of electronic and thermal Energies -423.388965 Eh
Sum of electronic and thermal Enthalpies -423.388021 Eh
Sum of electronic and thermal Free Energies -423.433440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1652 0.9002 -0.7384 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9395 -52.3160 -60.3076 3.8844 -0.0323 0.9777

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