GENERAL INFO

Title: 000128438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -973.117104610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8541 1.5689 1.2912 3.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2673 -127.7746 -125.7471 6.3912 4.7033 3.9952

JOB |

Energies

Energy Value Units
SCF Done: -973.117099655 Eh
Zero-point correction 0.276195 Eh
Thermal correction to Energy 0.295723 Eh
Thermal correction to Enthalpy 0.296667 Eh
Thermal correction to Gibbs Free Energy 0.229055 Eh
Sum of electronic and zero-point Energies -972.840905 Eh
Sum of electronic and thermal Energies -972.821376 Eh
Sum of electronic and thermal Enthalpies -972.820432 Eh
Sum of electronic and thermal Free Energies -972.888044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8684 -1.5932 1.2280 3.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1545 -127.4459 -126.0817 6.8166 -4.5073 -4.0416

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