GENERAL INFO

Title: 000138912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -385.503437760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0800 3.3126 -0.0003 3.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1446 -59.2966 -52.2391 3.1661 -0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -385.503475194 Eh
Zero-point correction 0.159769 Eh
Thermal correction to Energy 0.166744 Eh
Thermal correction to Enthalpy 0.167689 Eh
Thermal correction to Gibbs Free Energy 0.128717 Eh
Sum of electronic and zero-point Energies -385.343707 Eh
Sum of electronic and thermal Energies -385.336731 Eh
Sum of electronic and thermal Enthalpies -385.335787 Eh
Sum of electronic and thermal Free Energies -385.374758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5948 -3.4330 0.0003 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3879 -60.2363 -52.2395 -2.0240 0.0003 0.0006

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