GENERAL INFO

Title: 000007530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4326
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: -385.546980193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7532 0.9644 0.0709 1.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8875 -51.5178 -57.6454 3.4537 -0.1010 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -385.546976216 Eh
Zero-point correction 0.157162 Eh
Thermal correction to Energy 0.166086 Eh
Thermal correction to Enthalpy 0.167030 Eh
Thermal correction to Gibbs Free Energy 0.123041 Eh
Sum of electronic and zero-point Energies -385.389814 Eh
Sum of electronic and thermal Energies -385.380890 Eh
Sum of electronic and thermal Enthalpies -385.379946 Eh
Sum of electronic and thermal Free Energies -385.423936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7747 0.9474 0.0690 1.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8112 -51.6458 -57.6449 3.1989 -0.1220 -0.0356

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