GENERAL INFO

Title: 000052947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 3
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: -837.949581604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5717 2.5762 -1.5520 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8384 -116.3895 -106.0094 -9.1605 18.2419 3.4672

JOB |

Energies

Energy Value Units
SCF Done: -837.949587751 Eh
Zero-point correction 0.251259 Eh
Thermal correction to Energy 0.268280 Eh
Thermal correction to Enthalpy 0.269224 Eh
Thermal correction to Gibbs Free Energy 0.203539 Eh
Sum of electronic and zero-point Energies -837.698329 Eh
Sum of electronic and thermal Energies -837.681308 Eh
Sum of electronic and thermal Enthalpies -837.680364 Eh
Sum of electronic and thermal Free Energies -837.746048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5993 -2.5673 -1.5563 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4948 -115.7334 -106.4727 -9.3264 -17.4937 -3.2389

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