GENERAL INFO

Title: 000091584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59026
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: -897.949691000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4589 4.1772 -1.8580 4.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8409 -110.2302 -125.2064 13.4934 -7.8491 -3.5947

JOB |

Energies

Energy Value Units
SCF Done: -897.949699459 Eh
Zero-point correction 0.270251 Eh
Thermal correction to Energy 0.289024 Eh
Thermal correction to Enthalpy 0.289969 Eh
Thermal correction to Gibbs Free Energy 0.220702 Eh
Sum of electronic and zero-point Energies -897.679449 Eh
Sum of electronic and thermal Energies -897.660675 Eh
Sum of electronic and thermal Enthalpies -897.659731 Eh
Sum of electronic and thermal Free Energies -897.728998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3529 4.2636 -1.7382 4.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0923 -109.2552 -125.3753 13.3586 -7.0927 -3.3791

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