GENERAL INFO

Title: 000016330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.410710480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5035 -2.1021 0.1763 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7499 -85.1943 -85.2917 -2.2127 -1.1938 1.0171

JOB |

Energies

Energy Value Units
SCF Done: -652.410712765 Eh
Zero-point correction 0.226906 Eh
Thermal correction to Energy 0.241342 Eh
Thermal correction to Enthalpy 0.242286 Eh
Thermal correction to Gibbs Free Energy 0.183587 Eh
Sum of electronic and zero-point Energies -652.183807 Eh
Sum of electronic and thermal Energies -652.169371 Eh
Sum of electronic and thermal Enthalpies -652.168427 Eh
Sum of electronic and thermal Free Energies -652.227125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4420 2.1453 0.1700 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1025 -85.1501 -85.3072 -0.8993 1.1568 -1.0918

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