GENERAL INFO

Title: 000116189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -938.217724471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2862 -2.0900 -0.4521 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5140 -118.5357 -141.2346 -2.0689 4.0662 13.2569

JOB |

Energies

Energy Value Units
SCF Done: -938.217728026 Eh
Zero-point correction 0.311109 Eh
Thermal correction to Energy 0.329256 Eh
Thermal correction to Enthalpy 0.330200 Eh
Thermal correction to Gibbs Free Energy 0.264330 Eh
Sum of electronic and zero-point Energies -937.906619 Eh
Sum of electronic and thermal Energies -937.888472 Eh
Sum of electronic and thermal Enthalpies -937.887528 Eh
Sum of electronic and thermal Free Energies -937.953398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2679 -2.1009 0.4140 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6039 -118.6974 -141.7501 1.2728 0.4431 -13.4433

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