GENERAL INFO

Title: 000039313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26373
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: -822.819584572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5672 3.0609 0.3507 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1247 -120.1847 -113.2053 3.4095 0.9904 -0.8783

JOB |

Energies

Energy Value Units
SCF Done: -822.819559464 Eh
Zero-point correction 0.268735 Eh
Thermal correction to Energy 0.285354 Eh
Thermal correction to Enthalpy 0.286299 Eh
Thermal correction to Gibbs Free Energy 0.224171 Eh
Sum of electronic and zero-point Energies -822.550824 Eh
Sum of electronic and thermal Energies -822.534205 Eh
Sum of electronic and thermal Enthalpies -822.533261 Eh
Sum of electronic and thermal Free Energies -822.595388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5390 3.0552 0.5523 4.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0738 -120.1969 -113.3811 3.4736 1.8526 -1.4883

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