GENERAL INFO

Title: 000053780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4
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: -743.463221674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1135 1.7146 -1.5897 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9618 -90.6595 -84.0739 6.2920 0.2216 1.6772

JOB |

Energies

Energy Value Units
SCF Done: -743.463214754 Eh
Zero-point correction 0.216486 Eh
Thermal correction to Energy 0.232032 Eh
Thermal correction to Enthalpy 0.232977 Eh
Thermal correction to Gibbs Free Energy 0.171218 Eh
Sum of electronic and zero-point Energies -743.246729 Eh
Sum of electronic and thermal Energies -743.231182 Eh
Sum of electronic and thermal Enthalpies -743.230238 Eh
Sum of electronic and thermal Free Energies -743.291996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9605 0.9939 -2.3250 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7896 -83.3921 -91.6165 3.2594 5.0951 -1.0567

Report data Creative Commons License
This HTML file Creative Commons License