GENERAL INFO

Title: 000074560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4
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: -727.492856443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5862 1.9263 -1.8331 3.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2235 -86.0744 -85.9196 -0.7456 8.4342 -2.1191

JOB |

Energies

Energy Value Units
SCF Done: -727.492917313 Eh
Zero-point correction 0.228383 Eh
Thermal correction to Energy 0.244753 Eh
Thermal correction to Enthalpy 0.245697 Eh
Thermal correction to Gibbs Free Energy 0.184907 Eh
Sum of electronic and zero-point Energies -727.264535 Eh
Sum of electronic and thermal Energies -727.248164 Eh
Sum of electronic and thermal Enthalpies -727.247220 Eh
Sum of electronic and thermal Free Energies -727.308011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5703 1.6688 2.0900 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3218 -86.0202 -87.2425 0.4879 8.4947 2.5275

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