GENERAL INFO

Title: 000056586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 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: -1070.74704201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6334 -3.4046 0.4778 4.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5656 -156.4378 -133.5978 4.3987 -0.0394 12.5346

JOB |

Energies

Energy Value Units
SCF Done: -1070.74706536 Eh
Zero-point correction 0.359864 Eh
Thermal correction to Energy 0.381099 Eh
Thermal correction to Enthalpy 0.382044 Eh
Thermal correction to Gibbs Free Energy 0.307545 Eh
Sum of electronic and zero-point Energies -1070.387202 Eh
Sum of electronic and thermal Energies -1070.365966 Eh
Sum of electronic and thermal Enthalpies -1070.365022 Eh
Sum of electronic and thermal Free Energies -1070.439520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3960 -3.5306 -0.7424 4.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1217 -153.8033 -136.0961 -4.3563 -1.7157 -14.4486

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