GENERAL INFO

Title: 000255509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O
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: -994.435098293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7102 -5.7213 -2.2667 9.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3708 -154.1767 -136.5686 -34.2987 -5.4034 -2.9142

JOB |

Energies

Energy Value Units
SCF Done: -994.435100067 Eh
Zero-point correction 0.333110 Eh
Thermal correction to Energy 0.353876 Eh
Thermal correction to Enthalpy 0.354820 Eh
Thermal correction to Gibbs Free Energy 0.279367 Eh
Sum of electronic and zero-point Energies -994.101990 Eh
Sum of electronic and thermal Energies -994.081224 Eh
Sum of electronic and thermal Enthalpies -994.080280 Eh
Sum of electronic and thermal Free Energies -994.155733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7209 5.7557 -2.1399 9.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1633 -154.1904 -136.4369 -34.5994 4.9181 2.4363

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