GENERAL INFO

Title: 000260562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.734631224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9028 -0.1571 -1.2251 1.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9973 -103.2217 -110.2347 1.2057 -7.2220 6.7612

JOB |

Energies

Energy Value Units
SCF Done: -785.734617965 Eh
Zero-point correction 0.270528 Eh
Thermal correction to Energy 0.286675 Eh
Thermal correction to Enthalpy 0.287619 Eh
Thermal correction to Gibbs Free Energy 0.226320 Eh
Sum of electronic and zero-point Energies -785.464090 Eh
Sum of electronic and thermal Energies -785.447943 Eh
Sum of electronic and thermal Enthalpies -785.446999 Eh
Sum of electronic and thermal Free Energies -785.508298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1238 -0.2221 -1.0149 1.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6877 -101.5984 -114.1944 -0.7040 -5.8378 4.8702

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