GENERAL INFO

Title: 000160676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 3
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: -575.085333500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6469 -2.8152 1.7654 4.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3792 -79.6160 -71.5422 2.9555 -2.2264 -7.2622

JOB |

Energies

Energy Value Units
SCF Done: -575.085339527 Eh
Zero-point correction 0.190977 Eh
Thermal correction to Energy 0.203773 Eh
Thermal correction to Enthalpy 0.204717 Eh
Thermal correction to Gibbs Free Energy 0.151172 Eh
Sum of electronic and zero-point Energies -574.894363 Eh
Sum of electronic and thermal Energies -574.881567 Eh
Sum of electronic and thermal Enthalpies -574.880623 Eh
Sum of electronic and thermal Free Energies -574.934167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5234 2.3394 -2.4911 4.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6403 -82.6440 -70.2967 -4.5688 2.6191 -4.4040

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