GENERAL INFO

Title: 000222201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.539057283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3340 -1.9287 2.0292 4.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1620 -80.5112 -88.4533 4.9710 -1.3548 -6.5910

JOB |

Energies

Energy Value Units
SCF Done: -727.539021548 Eh
Zero-point correction 0.230871 Eh
Thermal correction to Energy 0.245278 Eh
Thermal correction to Enthalpy 0.246222 Eh
Thermal correction to Gibbs Free Energy 0.187569 Eh
Sum of electronic and zero-point Energies -727.308150 Eh
Sum of electronic and thermal Energies -727.293744 Eh
Sum of electronic and thermal Enthalpies -727.292800 Eh
Sum of electronic and thermal Free Energies -727.351453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4155 2.2457 -1.4970 4.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1270 -77.8132 -90.4541 -4.0367 -0.6775 -4.9124

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