GENERAL INFO

Title: 000054127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 2
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: -1073.13274488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0060 -4.1527 1.8686 7.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6836 -147.6744 -150.1542 15.9776 -3.4296 12.0954

JOB |

Energies

Energy Value Units
SCF Done: -1073.13270140 Eh
Zero-point correction 0.403178 Eh
Thermal correction to Energy 0.426750 Eh
Thermal correction to Enthalpy 0.427694 Eh
Thermal correction to Gibbs Free Energy 0.347955 Eh
Sum of electronic and zero-point Energies -1072.729523 Eh
Sum of electronic and thermal Energies -1072.705952 Eh
Sum of electronic and thermal Enthalpies -1072.705008 Eh
Sum of electronic and thermal Free Energies -1072.784747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5342 6.6297 0.6014 7.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7178 -165.5423 -147.5491 11.0104 -2.5591 -9.0784

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