GENERAL INFO

Title: 000053366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1039.60470814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5979 -1.8180 0.7660 2.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0175 -138.8554 -146.7055 -3.7025 -1.7109 -1.7105

JOB |

Energies

Energy Value Units
SCF Done: -1039.60469968 Eh
Zero-point correction 0.471992 Eh
Thermal correction to Energy 0.496818 Eh
Thermal correction to Enthalpy 0.497762 Eh
Thermal correction to Gibbs Free Energy 0.413226 Eh
Sum of electronic and zero-point Energies -1039.132708 Eh
Sum of electronic and thermal Energies -1039.107881 Eh
Sum of electronic and thermal Enthalpies -1039.106937 Eh
Sum of electronic and thermal Free Energies -1039.191473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5659 1.7816 0.8690 2.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8955 -139.0970 -146.5398 -4.0614 1.3404 2.0010

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