GENERAL INFO

Title: 000132591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1048.23504246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1058 -6.8794 2.9931 7.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4199 -143.3626 -120.9519 -14.3438 9.2884 10.1022

JOB |

Energies

Energy Value Units
SCF Done: -1048.23503831 Eh
Zero-point correction 0.283571 Eh
Thermal correction to Energy 0.302507 Eh
Thermal correction to Enthalpy 0.303451 Eh
Thermal correction to Gibbs Free Energy 0.234383 Eh
Sum of electronic and zero-point Energies -1047.951468 Eh
Sum of electronic and thermal Energies -1047.932532 Eh
Sum of electronic and thermal Enthalpies -1047.931587 Eh
Sum of electronic and thermal Free Energies -1048.000655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2563 -6.6442 3.4758 7.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7238 -142.7686 -122.8222 -12.6642 9.7682 12.0765

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