GENERAL INFO

Title: 000260295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O2
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: -1075.52249561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4763 -1.6915 -0.1479 1.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6752 -151.7230 -145.0358 13.7688 -6.4442 -3.0041

JOB |

Energies

Energy Value Units
SCF Done: -1075.52253545 Eh
Zero-point correction 0.448154 Eh
Thermal correction to Energy 0.472274 Eh
Thermal correction to Enthalpy 0.473219 Eh
Thermal correction to Gibbs Free Energy 0.390375 Eh
Sum of electronic and zero-point Energies -1075.074382 Eh
Sum of electronic and thermal Energies -1075.050261 Eh
Sum of electronic and thermal Enthalpies -1075.049317 Eh
Sum of electronic and thermal Free Energies -1075.132161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 -1.6501 0.2018 1.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2594 -153.4270 -145.6007 -13.7313 -6.4513 2.2019

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