GENERAL INFO

Title: 000044293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -860.910754061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0268 -3.9394 -0.0170 7.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7079 -109.3669 -116.2322 18.9609 0.0636 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -860.910754012 Eh
Zero-point correction 0.273366 Eh
Thermal correction to Energy 0.290060 Eh
Thermal correction to Enthalpy 0.291004 Eh
Thermal correction to Gibbs Free Energy 0.228762 Eh
Sum of electronic and zero-point Energies -860.637388 Eh
Sum of electronic and thermal Energies -860.620694 Eh
Sum of electronic and thermal Enthalpies -860.619750 Eh
Sum of electronic and thermal Free Energies -860.681992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0352 3.9266 -0.0018 7.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6118 -108.9900 -116.2322 -18.2941 0.0392 -0.0379

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