GENERAL INFO

Title: 000114705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -384.311237197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8405 1.5920 -1.4833 2.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4771 -47.9826 -55.9428 4.5610 -4.0675 3.8195

JOB |

Energies

Energy Value Units
SCF Done: -384.311224169 Eh
Zero-point correction 0.135475 Eh
Thermal correction to Energy 0.142951 Eh
Thermal correction to Enthalpy 0.143895 Eh
Thermal correction to Gibbs Free Energy 0.102946 Eh
Sum of electronic and zero-point Energies -384.175749 Eh
Sum of electronic and thermal Energies -384.168274 Eh
Sum of electronic and thermal Enthalpies -384.167329 Eh
Sum of electronic and thermal Free Energies -384.208278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9124 1.2404 1.7521 2.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7683 -46.8261 -56.7398 -3.6104 -5.0449 -1.7692

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