GENERAL INFO

Title: 000165076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 5
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: -894.897090803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2456 -4.0987 -2.5578 5.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6203 -101.3946 -108.6200 -3.7824 -6.5327 -4.7090

JOB |

Energies

Energy Value Units
SCF Done: -894.897046784 Eh
Zero-point correction 0.236577 Eh
Thermal correction to Energy 0.253801 Eh
Thermal correction to Enthalpy 0.254746 Eh
Thermal correction to Gibbs Free Energy 0.187159 Eh
Sum of electronic and zero-point Energies -894.660469 Eh
Sum of electronic and thermal Energies -894.643245 Eh
Sum of electronic and thermal Enthalpies -894.642301 Eh
Sum of electronic and thermal Free Energies -894.709888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7138 4.2544 1.7078 5.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5144 -102.2522 -106.7801 5.4968 7.3230 -5.5401

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