GENERAL INFO

Title: 000000999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 2
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: -459.521941965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2577 0.1008 1.3310 1.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9317 -52.0772 -64.8209 0.0476 1.5943 -0.7216

JOB |

Energies

Energy Value Units
SCF Done: -459.521943710 Eh
Zero-point correction 0.139634 Eh
Thermal correction to Energy 0.147671 Eh
Thermal correction to Enthalpy 0.148616 Eh
Thermal correction to Gibbs Free Energy 0.105303 Eh
Sum of electronic and zero-point Energies -459.382310 Eh
Sum of electronic and thermal Energies -459.374272 Eh
Sum of electronic and thermal Enthalpies -459.373328 Eh
Sum of electronic and thermal Free Energies -459.416641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2701 0.1609 -1.3226 1.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9658 -52.1660 -64.7499 -0.0990 1.2763 1.2820

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