GENERAL INFO

Title: 000077235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -653.535254815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2147 0.7154 -3.9589 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7819 -78.8118 -92.8021 -7.5418 -1.9338 2.3835

JOB |

Energies

Energy Value Units
SCF Done: -653.535201339 Eh
Zero-point correction 0.243575 Eh
Thermal correction to Energy 0.260506 Eh
Thermal correction to Enthalpy 0.261450 Eh
Thermal correction to Gibbs Free Energy 0.198250 Eh
Sum of electronic and zero-point Energies -653.291626 Eh
Sum of electronic and thermal Energies -653.274696 Eh
Sum of electronic and thermal Enthalpies -653.273751 Eh
Sum of electronic and thermal Free Energies -653.336952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3065 0.5435 -3.9802 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3497 -78.9543 -93.2633 -7.5662 -1.3503 1.5174

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