GENERAL INFO

Title: 000059274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37798
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: -822.836104120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 5.6105 -0.1954 6.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2068 -116.6814 -116.0452 8.6399 1.2948 0.6954

JOB |

Energies

Energy Value Units
SCF Done: -822.836110786 Eh
Zero-point correction 0.270044 Eh
Thermal correction to Energy 0.286630 Eh
Thermal correction to Enthalpy 0.287575 Eh
Thermal correction to Gibbs Free Energy 0.225568 Eh
Sum of electronic and zero-point Energies -822.566067 Eh
Sum of electronic and thermal Energies -822.549480 Eh
Sum of electronic and thermal Enthalpies -822.548536 Eh
Sum of electronic and thermal Free Energies -822.610543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7168 -5.5795 0.1438 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0678 -117.0940 -116.0415 -6.9457 -1.1309 0.5526

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