GENERAL INFO

Title: 000037695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -999.218290359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8762 2.3533 -2.2094 3.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2593 -140.6991 -148.5640 1.7532 2.7483 7.0797

JOB |

Energies

Energy Value Units
SCF Done: -999.218303758 Eh
Zero-point correction 0.420828 Eh
Thermal correction to Energy 0.444520 Eh
Thermal correction to Enthalpy 0.445464 Eh
Thermal correction to Gibbs Free Energy 0.365047 Eh
Sum of electronic and zero-point Energies -998.797476 Eh
Sum of electronic and thermal Energies -998.773784 Eh
Sum of electronic and thermal Enthalpies -998.772839 Eh
Sum of electronic and thermal Free Energies -998.853256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7963 2.3354 -2.2578 3.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5093 -140.3158 -148.8911 1.7188 2.6944 6.8442

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