GENERAL INFO

Title: 000207038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135124
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: -1075.54729993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4704 1.5780 -5.0326 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0309 -146.2177 -151.6346 -8.7736 6.8480 2.4612

JOB |

Energies

Energy Value Units
SCF Done: -1075.54722162 Eh
Zero-point correction 0.447011 Eh
Thermal correction to Energy 0.472930 Eh
Thermal correction to Enthalpy 0.473874 Eh
Thermal correction to Gibbs Free Energy 0.386259 Eh
Sum of electronic and zero-point Energies -1075.100211 Eh
Sum of electronic and thermal Energies -1075.074292 Eh
Sum of electronic and thermal Enthalpies -1075.073348 Eh
Sum of electronic and thermal Free Energies -1075.160963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 1.4918 -4.9351 5.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8169 -141.8896 -153.5731 -8.0308 -5.9639 4.3839

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