GENERAL INFO

Title: 000007519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4337
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: -346.290713725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8002 1.4647 -0.0001 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6553 -43.4358 -51.5473 4.1777 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -346.290727095 Eh
Zero-point correction 0.130191 Eh
Thermal correction to Energy 0.137236 Eh
Thermal correction to Enthalpy 0.138181 Eh
Thermal correction to Gibbs Free Energy 0.098975 Eh
Sum of electronic and zero-point Energies -346.160536 Eh
Sum of electronic and thermal Energies -346.153491 Eh
Sum of electronic and thermal Enthalpies -346.152547 Eh
Sum of electronic and thermal Free Energies -346.191753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8201 1.4537 -0.0001 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7145 -43.6564 -51.5475 3.9276 0.0003 -0.0001

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