GENERAL INFO

Title: 000096552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 2
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: -1015.51314306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0504 -1.4891 -4.3681 4.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7788 -132.0531 -130.2572 -1.5140 -3.0150 8.6044

JOB |

Energies

Energy Value Units
SCF Done: -1015.51314313 Eh
Zero-point correction 0.343681 Eh
Thermal correction to Energy 0.364172 Eh
Thermal correction to Enthalpy 0.365116 Eh
Thermal correction to Gibbs Free Energy 0.293255 Eh
Sum of electronic and zero-point Energies -1015.169462 Eh
Sum of electronic and thermal Energies -1015.148971 Eh
Sum of electronic and thermal Enthalpies -1015.148027 Eh
Sum of electronic and thermal Free Energies -1015.219888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8026 -1.4764 -4.4239 4.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3313 -132.8433 -129.9840 -1.3879 -3.8253 8.0061

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