GENERAL INFO

Title: 000048718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 1
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: -1000.35930591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 0.6903 0.1411 1.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4791 -139.8295 -142.3618 -12.7279 8.1781 5.2440

JOB |

Energies

Energy Value Units
SCF Done: -1000.35931337 Eh
Zero-point correction 0.442098 Eh
Thermal correction to Energy 0.466765 Eh
Thermal correction to Enthalpy 0.467709 Eh
Thermal correction to Gibbs Free Energy 0.384109 Eh
Sum of electronic and zero-point Energies -999.917215 Eh
Sum of electronic and thermal Energies -999.892548 Eh
Sum of electronic and thermal Enthalpies -999.891604 Eh
Sum of electronic and thermal Free Energies -999.975204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7807 0.6852 0.1322 1.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2445 -140.0068 -142.3673 -12.3329 8.4006 5.2565

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