GENERAL INFO

Title: 000115630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93783
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: -653.587751738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2528 -2.2696 1.2884 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2211 -77.6494 -82.4037 9.4372 -6.4003 0.1024

JOB |

Energies

Energy Value Units
SCF Done: -653.587794587 Eh
Zero-point correction 0.248213 Eh
Thermal correction to Energy 0.263497 Eh
Thermal correction to Enthalpy 0.264441 Eh
Thermal correction to Gibbs Free Energy 0.204831 Eh
Sum of electronic and zero-point Energies -653.339581 Eh
Sum of electronic and thermal Energies -653.324298 Eh
Sum of electronic and thermal Enthalpies -653.323354 Eh
Sum of electronic and thermal Free Energies -653.382963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2099 -1.5255 2.1221 2.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6862 -78.1128 -82.7609 5.6954 -9.2263 -1.6067

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