GENERAL INFO

Title: 000088937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -897.978372395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0390 2.8563 -4.4074 6.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9612 -112.3326 -116.8873 -6.3170 1.8921 5.5377

JOB |

Energies

Energy Value Units
SCF Done: -897.978300389 Eh
Zero-point correction 0.272124 Eh
Thermal correction to Energy 0.290802 Eh
Thermal correction to Enthalpy 0.291746 Eh
Thermal correction to Gibbs Free Energy 0.222773 Eh
Sum of electronic and zero-point Energies -897.706176 Eh
Sum of electronic and thermal Energies -897.687498 Eh
Sum of electronic and thermal Enthalpies -897.686554 Eh
Sum of electronic and thermal Free Energies -897.755527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9734 3.3409 4.1169 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7357 -113.8737 -116.3532 -1.0806 -6.3058 -6.1422

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