GENERAL INFO

Title: 000071895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46163
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: -898.011040493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2737 -0.0954 3.6412 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1119 -102.0737 -121.2437 0.4821 -3.3538 4.0409

JOB |

Energies

Energy Value Units
SCF Done: -898.011043205 Eh
Zero-point correction 0.272298 Eh
Thermal correction to Energy 0.290709 Eh
Thermal correction to Enthalpy 0.291653 Eh
Thermal correction to Gibbs Free Energy 0.224923 Eh
Sum of electronic and zero-point Energies -897.738745 Eh
Sum of electronic and thermal Energies -897.720334 Eh
Sum of electronic and thermal Enthalpies -897.719390 Eh
Sum of electronic and thermal Free Energies -897.786120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2706 -0.1469 -3.6414 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1137 -101.7068 -121.6230 -0.2287 3.3027 3.0998

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