GENERAL INFO

Title: 000214130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO2
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: -1020.25438014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2082 0.7365 0.9919 1.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9080 -136.4116 -146.7447 0.6384 5.3003 -0.5416

JOB |

Energies

Energy Value Units
SCF Done: -1020.25430843 Eh
Zero-point correction 0.428860 Eh
Thermal correction to Energy 0.453594 Eh
Thermal correction to Enthalpy 0.454538 Eh
Thermal correction to Gibbs Free Energy 0.370884 Eh
Sum of electronic and zero-point Energies -1019.825449 Eh
Sum of electronic and thermal Energies -1019.800715 Eh
Sum of electronic and thermal Enthalpies -1019.799770 Eh
Sum of electronic and thermal Free Energies -1019.883425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4985 0.4423 0.7372 1.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4896 -134.5718 -145.4897 4.6153 6.2108 -0.7097

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