GENERAL INFO

Title: 000137507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70956
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: -385.534038699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5627 0.1729 -0.2667 3.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1832 -49.7050 -50.9831 -1.3226 -0.0323 -0.6985

JOB |

Energies

Energy Value Units
SCF Done: -385.534058151 Eh
Zero-point correction 0.159846 Eh
Thermal correction to Energy 0.166993 Eh
Thermal correction to Enthalpy 0.167937 Eh
Thermal correction to Gibbs Free Energy 0.128487 Eh
Sum of electronic and zero-point Energies -385.374213 Eh
Sum of electronic and thermal Energies -385.367065 Eh
Sum of electronic and thermal Enthalpies -385.366121 Eh
Sum of electronic and thermal Free Energies -385.405571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5638 0.1568 -0.2656 3.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2693 -49.6554 -51.0830 -1.4215 -0.3036 -0.6176

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