GENERAL INFO

Title: 000266392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.865609680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 1.7570 1.6101 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2967 -113.2203 -114.7208 -0.4011 2.4745 7.9187

JOB |

Energies

Energy Value Units
SCF Done: -898.865666713 Eh
Zero-point correction 0.279233 Eh
Thermal correction to Energy 0.297514 Eh
Thermal correction to Enthalpy 0.298459 Eh
Thermal correction to Gibbs Free Energy 0.230361 Eh
Sum of electronic and zero-point Energies -898.586433 Eh
Sum of electronic and thermal Energies -898.568152 Eh
Sum of electronic and thermal Enthalpies -898.567208 Eh
Sum of electronic and thermal Free Energies -898.635306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0493 -2.4378 -0.0323 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2034 -104.7671 -121.2762 1.1943 -2.9113 0.7444

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