GENERAL INFO

Title: 000257449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4
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: -782.803307898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9833 -2.0759 -0.8193 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2940 -86.2065 -94.4019 10.0099 -6.8297 0.6846

JOB |

Energies

Energy Value Units
SCF Done: -782.803302711 Eh
Zero-point correction 0.249461 Eh
Thermal correction to Energy 0.264643 Eh
Thermal correction to Enthalpy 0.265587 Eh
Thermal correction to Gibbs Free Energy 0.207152 Eh
Sum of electronic and zero-point Energies -782.553841 Eh
Sum of electronic and thermal Energies -782.538660 Eh
Sum of electronic and thermal Enthalpies -782.537716 Eh
Sum of electronic and thermal Free Energies -782.596150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9465 -2.1193 -0.8412 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5975 -85.8073 -94.2814 10.0639 -6.6127 0.6492

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