GENERAL INFO

Title: 000072315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45931
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: -1073.14986643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5959 -0.5889 -0.6456 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6322 -141.3957 -142.0661 1.9429 1.9702 3.8876

JOB |

Energies

Energy Value Units
SCF Done: -1073.14984830 Eh
Zero-point correction 0.406469 Eh
Thermal correction to Energy 0.428589 Eh
Thermal correction to Enthalpy 0.429533 Eh
Thermal correction to Gibbs Free Energy 0.355529 Eh
Sum of electronic and zero-point Energies -1072.743379 Eh
Sum of electronic and thermal Energies -1072.721259 Eh
Sum of electronic and thermal Enthalpies -1072.720315 Eh
Sum of electronic and thermal Free Energies -1072.794319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6280 0.5217 -0.6237 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7557 -141.7514 -141.9813 2.0032 -2.1242 -3.7638

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