GENERAL INFO

Title: 000006881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3286
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: -822.836279933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 -0.2792 -0.0907 0.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1197 -108.4950 -110.0843 2.4156 -4.3040 3.3117

JOB |

Energies

Energy Value Units
SCF Done: -822.836222712 Eh
Zero-point correction 0.269396 Eh
Thermal correction to Energy 0.285399 Eh
Thermal correction to Enthalpy 0.286344 Eh
Thermal correction to Gibbs Free Energy 0.223850 Eh
Sum of electronic and zero-point Energies -822.566827 Eh
Sum of electronic and thermal Energies -822.550823 Eh
Sum of electronic and thermal Enthalpies -822.549879 Eh
Sum of electronic and thermal Free Energies -822.612373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1933 0.2662 0.1252 0.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0555 -109.4054 -109.2488 -2.7579 3.7344 3.4406

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