GENERAL INFO

Title: 000102637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81902
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: -1039.67103047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5223 -3.2150 0.5282 3.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5137 -157.2451 -149.4219 -3.2826 1.4972 -4.7152

JOB |

Energies

Energy Value Units
SCF Done: -1039.67099821 Eh
Zero-point correction 0.475088 Eh
Thermal correction to Energy 0.499003 Eh
Thermal correction to Enthalpy 0.499947 Eh
Thermal correction to Gibbs Free Energy 0.422019 Eh
Sum of electronic and zero-point Energies -1039.195910 Eh
Sum of electronic and thermal Energies -1039.171995 Eh
Sum of electronic and thermal Enthalpies -1039.171051 Eh
Sum of electronic and thermal Free Energies -1039.248979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6521 -3.1629 -0.6777 3.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0272 -156.8457 -149.0263 4.5697 1.5100 4.4372

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