GENERAL INFO

Title: 000268185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O2
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: -1037.48059028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.9427 0.0074 0.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4221 -148.4010 -149.1456 -0.2590 -43.0034 -0.0324

JOB |

Energies

Energy Value Units
SCF Done: -1037.48060304 Eh
Zero-point correction 0.443170 Eh
Thermal correction to Energy 0.467299 Eh
Thermal correction to Enthalpy 0.468244 Eh
Thermal correction to Gibbs Free Energy 0.386111 Eh
Sum of electronic and zero-point Energies -1037.037433 Eh
Sum of electronic and thermal Energies -1037.013304 Eh
Sum of electronic and thermal Enthalpies -1037.012359 Eh
Sum of electronic and thermal Free Energies -1037.094492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0029 0.9428 0.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7237 -149.8456 -148.8054 -42.5096 0.0503 0.0288

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