GENERAL INFO

Title: 000134050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67994
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: -822.838912495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 -2.9838 -1.1644 3.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5261 -86.6948 -114.4765 -13.1923 -2.2757 0.0758

JOB |

Energies

Energy Value Units
SCF Done: -822.838917444 Eh
Zero-point correction 0.270785 Eh
Thermal correction to Energy 0.287167 Eh
Thermal correction to Enthalpy 0.288111 Eh
Thermal correction to Gibbs Free Energy 0.226146 Eh
Sum of electronic and zero-point Energies -822.568133 Eh
Sum of electronic and thermal Energies -822.551750 Eh
Sum of electronic and thermal Enthalpies -822.550806 Eh
Sum of electronic and thermal Free Energies -822.612771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1802 1.9882 1.2660 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1727 -84.5421 -114.6613 -11.6237 0.8707 2.3543

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