GENERAL INFO

Title: 000049832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1124.78567084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1875 0.3851 2.1770 3.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3147 -130.9647 -157.2320 7.5811 -8.1296 -7.1884

JOB |

Energies

Energy Value Units
SCF Done: -1124.78568912 Eh
Zero-point correction 0.349300 Eh
Thermal correction to Energy 0.372937 Eh
Thermal correction to Enthalpy 0.373882 Eh
Thermal correction to Gibbs Free Energy 0.291215 Eh
Sum of electronic and zero-point Energies -1124.436389 Eh
Sum of electronic and thermal Energies -1124.412752 Eh
Sum of electronic and thermal Enthalpies -1124.411808 Eh
Sum of electronic and thermal Free Energies -1124.494474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0937 -0.6385 2.2088 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4188 -129.6284 -157.3297 11.0157 -5.7303 4.9329

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