GENERAL INFO

Title: 000138331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -346.244000435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0004 1.0405 0.3326 1.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2209 -45.2960 -46.3458 -2.1880 0.4224 -1.0178

JOB |

Energies

Energy Value Units
SCF Done: -346.243975887 Eh
Zero-point correction 0.131287 Eh
Thermal correction to Energy 0.137102 Eh
Thermal correction to Enthalpy 0.138047 Eh
Thermal correction to Gibbs Free Energy 0.101898 Eh
Sum of electronic and zero-point Energies -346.112688 Eh
Sum of electronic and thermal Energies -346.106873 Eh
Sum of electronic and thermal Enthalpies -346.105929 Eh
Sum of electronic and thermal Free Energies -346.142077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 1.0840 0.3138 1.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9648 -45.4715 -46.4563 -2.3390 0.4110 -0.8975

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