GENERAL INFO

Title: 000279124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.122112262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7454 -4.0120 0.5790 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2102 -128.4439 -126.8938 7.1805 2.6386 2.5594

JOB |

Energies

Energy Value Units
SCF Done: -901.122156366 Eh
Zero-point correction 0.312433 Eh
Thermal correction to Energy 0.330502 Eh
Thermal correction to Enthalpy 0.331446 Eh
Thermal correction to Gibbs Free Energy 0.264356 Eh
Sum of electronic and zero-point Energies -900.809723 Eh
Sum of electronic and thermal Energies -900.791654 Eh
Sum of electronic and thermal Enthalpies -900.790710 Eh
Sum of electronic and thermal Free Energies -900.857801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1591 4.2402 -0.3969 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3529 -130.0701 -126.8583 -4.7046 -2.9033 2.1312

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