GENERAL INFO

Title: 000266278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.657324761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3643 1.0318 -1.3665 2.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4240 -101.7978 -93.5146 -4.7184 -3.0964 -2.4048

JOB |

Energies

Energy Value Units
SCF Done: -781.657300936 Eh
Zero-point correction 0.224287 Eh
Thermal correction to Energy 0.239687 Eh
Thermal correction to Enthalpy 0.240631 Eh
Thermal correction to Gibbs Free Energy 0.182167 Eh
Sum of electronic and zero-point Energies -781.433014 Eh
Sum of electronic and thermal Energies -781.417614 Eh
Sum of electronic and thermal Enthalpies -781.416670 Eh
Sum of electronic and thermal Free Energies -781.475134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3104 -1.0537 1.4022 2.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5380 -102.1702 -93.3260 4.3628 3.1625 -2.2640

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