GENERAL INFO

Title: 000259214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.867220122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7924 4.8790 4.0573 7.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2688 -109.8618 -113.6372 -2.3889 -2.3595 2.1618

JOB |

Energies

Energy Value Units
SCF Done: -860.867164298 Eh
Zero-point correction 0.276023 Eh
Thermal correction to Energy 0.292366 Eh
Thermal correction to Enthalpy 0.293310 Eh
Thermal correction to Gibbs Free Energy 0.230407 Eh
Sum of electronic and zero-point Energies -860.591142 Eh
Sum of electronic and thermal Energies -860.574798 Eh
Sum of electronic and thermal Enthalpies -860.573854 Eh
Sum of electronic and thermal Free Energies -860.636757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2104 6.0076 0.0281 7.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1258 -109.1682 -114.2926 -2.3499 -0.1696 -0.0716

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