GENERAL INFO

Title: 000177068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.178196050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9363 -2.3395 0.0354 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1206 -79.2497 -78.9962 -9.3186 0.4004 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -613.178193133 Eh
Zero-point correction 0.198488 Eh
Thermal correction to Energy 0.211611 Eh
Thermal correction to Enthalpy 0.212555 Eh
Thermal correction to Gibbs Free Energy 0.156168 Eh
Sum of electronic and zero-point Energies -612.979705 Eh
Sum of electronic and thermal Energies -612.966582 Eh
Sum of electronic and thermal Enthalpies -612.965638 Eh
Sum of electronic and thermal Free Energies -613.022025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9234 -2.3612 -0.0005 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5592 -79.4438 -78.9971 -9.4923 0.0253 -0.0127

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