GENERAL INFO

Title: 000243495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147666
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: -975.006776500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 4.2992 -0.6971 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1545 -125.7813 -134.3072 3.5288 4.3292 2.1206

JOB |

Energies

Energy Value Units
SCF Done: -975.006802292 Eh
Zero-point correction 0.291444 Eh
Thermal correction to Energy 0.310445 Eh
Thermal correction to Enthalpy 0.311389 Eh
Thermal correction to Gibbs Free Energy 0.241186 Eh
Sum of electronic and zero-point Energies -974.715359 Eh
Sum of electronic and thermal Energies -974.696357 Eh
Sum of electronic and thermal Enthalpies -974.695413 Eh
Sum of electronic and thermal Free Energies -974.765616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3790 4.3183 -0.4354 4.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1959 -125.6638 -134.3813 4.6769 2.6351 2.3981

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