GENERAL INFO

Title: 000018334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13590
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: -743.557096944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3772 0.9293 -0.9195 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1658 -74.4714 -89.7830 11.6675 10.8156 -1.5363

JOB |

Energies

Energy Value Units
SCF Done: -743.557133857 Eh
Zero-point correction 0.218923 Eh
Thermal correction to Energy 0.234901 Eh
Thermal correction to Enthalpy 0.235845 Eh
Thermal correction to Gibbs Free Energy 0.175480 Eh
Sum of electronic and zero-point Energies -743.338211 Eh
Sum of electronic and thermal Energies -743.322233 Eh
Sum of electronic and thermal Enthalpies -743.321289 Eh
Sum of electronic and thermal Free Energies -743.381654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5090 -0.7253 0.7350 2.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4623 -72.5925 -91.5587 -10.7350 -10.1593 -1.1944

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