GENERAL INFO

Title: 000119276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 2
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: -822.806439320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 2.1007 -1.9916 2.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1373 -103.7795 -112.9208 9.5943 -7.1354 -0.9624

JOB |

Energies

Energy Value Units
SCF Done: -822.806440456 Eh
Zero-point correction 0.268026 Eh
Thermal correction to Energy 0.284794 Eh
Thermal correction to Enthalpy 0.285738 Eh
Thermal correction to Gibbs Free Energy 0.222829 Eh
Sum of electronic and zero-point Energies -822.538414 Eh
Sum of electronic and thermal Energies -822.521646 Eh
Sum of electronic and thermal Enthalpies -822.520702 Eh
Sum of electronic and thermal Free Energies -822.583611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3241 2.0824 2.0164 2.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5701 -103.3464 -112.9262 -9.2005 -6.8317 1.2478

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