GENERAL INFO

Title: 000192052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 1
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: -747.691070298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0275 -0.5037 -0.2480 1.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6572 -102.4372 -107.6771 -3.0571 4.2069 -3.5105

JOB |

Energies

Energy Value Units
SCF Done: -747.691035447 Eh
Zero-point correction 0.269230 Eh
Thermal correction to Energy 0.282914 Eh
Thermal correction to Enthalpy 0.283858 Eh
Thermal correction to Gibbs Free Energy 0.229647 Eh
Sum of electronic and zero-point Energies -747.421805 Eh
Sum of electronic and thermal Energies -747.408122 Eh
Sum of electronic and thermal Enthalpies -747.407177 Eh
Sum of electronic and thermal Free Energies -747.461388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 0.4536 -0.2547 1.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2898 -102.6478 -107.7363 -2.1706 -4.2189 3.2749

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