GENERAL INFO

Title: 000279125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175636
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: -860.915358780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8397 1.3844 -0.3715 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3282 -127.9871 -104.5091 -3.8077 -0.9537 -5.9004

JOB |

Energies

Energy Value Units
SCF Done: -860.915406540 Eh
Zero-point correction 0.277131 Eh
Thermal correction to Energy 0.293591 Eh
Thermal correction to Enthalpy 0.294535 Eh
Thermal correction to Gibbs Free Energy 0.231165 Eh
Sum of electronic and zero-point Energies -860.638276 Eh
Sum of electronic and thermal Energies -860.621815 Eh
Sum of electronic and thermal Enthalpies -860.620871 Eh
Sum of electronic and thermal Free Energies -860.684242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8667 -1.3594 -0.0002 4.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8060 -124.8127 -107.7792 -3.7831 1.1476 10.0556

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