GENERAL INFO

Title: 000230719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO5
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: -818.736067915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6067 -0.4289 0.6475 1.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7865 -100.6595 -96.9148 2.0569 -6.9651 -11.4157

JOB |

Energies

Energy Value Units
SCF Done: -818.736073266 Eh
Zero-point correction 0.222809 Eh
Thermal correction to Energy 0.238152 Eh
Thermal correction to Enthalpy 0.239096 Eh
Thermal correction to Gibbs Free Energy 0.178951 Eh
Sum of electronic and zero-point Energies -818.513265 Eh
Sum of electronic and thermal Energies -818.497921 Eh
Sum of electronic and thermal Enthalpies -818.496977 Eh
Sum of electronic and thermal Free Energies -818.557122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6186 -0.4976 0.5613 1.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1940 -99.7654 -98.1471 -4.4056 4.7830 -11.6008

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