GENERAL INFO

Title: 000283244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2
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: -975.055854028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4150 -0.0100 -0.0007 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4113 -127.2958 -134.1397 0.1159 -0.0050 9.4672

JOB |

Energies

Energy Value Units
SCF Done: -975.055819321 Eh
Zero-point correction 0.292174 Eh
Thermal correction to Energy 0.311013 Eh
Thermal correction to Enthalpy 0.311957 Eh
Thermal correction to Gibbs Free Energy 0.242576 Eh
Sum of electronic and zero-point Energies -974.763645 Eh
Sum of electronic and thermal Energies -974.744806 Eh
Sum of electronic and thermal Enthalpies -974.743862 Eh
Sum of electronic and thermal Free Energies -974.813244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4147 0.0170 -0.0059 3.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4983 -126.3414 -135.0964 0.0152 0.0047 -9.0653

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