GENERAL INFO

Title: 000025640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.841568052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2290 1.4835 -0.0782 1.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3947 -63.0087 -67.9316 9.5627 1.6049 0.6210

JOB |

Energies

Energy Value Units
SCF Done: -462.841540374 Eh
Zero-point correction 0.189605 Eh
Thermal correction to Energy 0.200712 Eh
Thermal correction to Enthalpy 0.201656 Eh
Thermal correction to Gibbs Free Energy 0.151763 Eh
Sum of electronic and zero-point Energies -462.651935 Eh
Sum of electronic and thermal Energies -462.640828 Eh
Sum of electronic and thermal Enthalpies -462.639884 Eh
Sum of electronic and thermal Free Energies -462.689777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1565 1.4784 0.2235 1.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4719 -64.2637 -67.6188 8.7832 3.4004 1.1611

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