GENERAL INFO

Title: 000061984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44609
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: -653.582570486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7592 -3.2312 0.0275 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2340 -88.7425 -84.8372 -12.2829 0.1176 0.0901

JOB |

Energies

Energy Value Units
SCF Done: -653.582574374 Eh
Zero-point correction 0.248764 Eh
Thermal correction to Energy 0.264148 Eh
Thermal correction to Enthalpy 0.265092 Eh
Thermal correction to Gibbs Free Energy 0.202634 Eh
Sum of electronic and zero-point Energies -653.333811 Eh
Sum of electronic and thermal Energies -653.318426 Eh
Sum of electronic and thermal Enthalpies -653.317482 Eh
Sum of electronic and thermal Free Energies -653.379940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7789 -3.2266 -0.0120 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7771 -88.5674 -84.8357 -13.2167 -0.0139 0.0174

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