GENERAL INFO

Title: 000079711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -742.334246362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8939 -2.1206 -0.2763 7.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8147 -85.1463 -86.5414 -3.0680 -2.0439 -0.2863

JOB |

Energies

Energy Value Units
SCF Done: -742.334237345 Eh
Zero-point correction 0.197457 Eh
Thermal correction to Energy 0.211574 Eh
Thermal correction to Enthalpy 0.212518 Eh
Thermal correction to Gibbs Free Energy 0.153091 Eh
Sum of electronic and zero-point Energies -742.136780 Eh
Sum of electronic and thermal Energies -742.122664 Eh
Sum of electronic and thermal Enthalpies -742.121720 Eh
Sum of electronic and thermal Free Energies -742.181146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8952 -2.1260 -0.1877 7.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3449 -85.0663 -86.4894 -3.1855 -1.6848 -0.2199

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