GENERAL INFO

Title: 000281067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2
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: -1019.07143713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0664 -1.7726 -0.0671 1.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0262 -148.8347 -127.1855 -4.0907 -2.0178 -2.3129

JOB |

Energies

Energy Value Units
SCF Done: -1019.07137368 Eh
Zero-point correction 0.410481 Eh
Thermal correction to Energy 0.432968 Eh
Thermal correction to Enthalpy 0.433912 Eh
Thermal correction to Gibbs Free Energy 0.355390 Eh
Sum of electronic and zero-point Energies -1018.660893 Eh
Sum of electronic and thermal Energies -1018.638406 Eh
Sum of electronic and thermal Enthalpies -1018.637461 Eh
Sum of electronic and thermal Free Energies -1018.715983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5588 1.6847 0.0046 1.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2563 -150.0361 -127.4687 -0.3373 2.1080 2.5750

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