GENERAL INFO

Title: 000270518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO4
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: -783.993350208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2145 -1.7506 -1.8155 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4126 -93.5599 -96.2214 3.9417 -4.3309 -1.1623

JOB |

Energies

Energy Value Units
SCF Done: -783.993295145 Eh
Zero-point correction 0.268140 Eh
Thermal correction to Energy 0.285742 Eh
Thermal correction to Enthalpy 0.286686 Eh
Thermal correction to Gibbs Free Energy 0.220446 Eh
Sum of electronic and zero-point Energies -783.725155 Eh
Sum of electronic and thermal Energies -783.707553 Eh
Sum of electronic and thermal Enthalpies -783.706609 Eh
Sum of electronic and thermal Free Energies -783.772849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6099 -1.4066 -1.8064 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8665 -90.5929 -95.7903 6.1441 -4.1443 -2.4831

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