GENERAL INFO

Title: 000249264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.351212178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9778 0.4432 1.5348 4.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4827 -84.6539 -94.6129 -8.0013 -7.6792 3.3576

JOB |

Energies

Energy Value Units
SCF Done: -726.351211706 Eh
Zero-point correction 0.207752 Eh
Thermal correction to Energy 0.222857 Eh
Thermal correction to Enthalpy 0.223801 Eh
Thermal correction to Gibbs Free Energy 0.163592 Eh
Sum of electronic and zero-point Energies -726.143460 Eh
Sum of electronic and thermal Energies -726.128355 Eh
Sum of electronic and thermal Enthalpies -726.127411 Eh
Sum of electronic and thermal Free Energies -726.187619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0228 -0.5682 -1.3670 4.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9469 -83.0939 -95.1809 9.8742 6.3425 1.7874

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