GENERAL INFO

Title: 000235032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O
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: -1000.45079626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.7807 -0.0005 3.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1680 -131.6210 -153.1819 -0.0147 0.0023 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1000.45079626 Eh
Zero-point correction 0.441497 Eh
Thermal correction to Energy 0.466502 Eh
Thermal correction to Enthalpy 0.467447 Eh
Thermal correction to Gibbs Free Energy 0.385475 Eh
Sum of electronic and zero-point Energies -1000.009300 Eh
Sum of electronic and thermal Energies -999.984294 Eh
Sum of electronic and thermal Enthalpies -999.983350 Eh
Sum of electronic and thermal Free Energies -1000.065321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7807 0.0005 3.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1681 -131.1581 -153.1819 0.0000 -0.0022 -0.0006

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