GENERAL INFO

Title: 000049641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -1014.31137202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5719 2.2389 -1.0211 2.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0485 -131.0167 -139.1474 16.4682 4.0250 -6.2387

JOB |

Energies

Energy Value Units
SCF Done: -1014.31138586 Eh
Zero-point correction 0.321810 Eh
Thermal correction to Energy 0.341359 Eh
Thermal correction to Enthalpy 0.342303 Eh
Thermal correction to Gibbs Free Energy 0.269133 Eh
Sum of electronic and zero-point Energies -1013.989576 Eh
Sum of electronic and thermal Energies -1013.970027 Eh
Sum of electronic and thermal Enthalpies -1013.969083 Eh
Sum of electronic and thermal Free Energies -1014.042253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4375 -2.2515 1.0600 2.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0623 -129.5766 -138.9028 -16.2248 -4.1592 -6.1028

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