GENERAL INFO

Title: 000056865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1057.04088807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3256 -0.3478 1.1934 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5490 -145.3145 -145.0948 -2.5009 2.9778 5.7158

JOB |

Energies

Energy Value Units
SCF Done: -1057.04090733 Eh
Zero-point correction 0.411533 Eh
Thermal correction to Energy 0.436965 Eh
Thermal correction to Enthalpy 0.437909 Eh
Thermal correction to Gibbs Free Energy 0.351378 Eh
Sum of electronic and zero-point Energies -1056.629375 Eh
Sum of electronic and thermal Energies -1056.603942 Eh
Sum of electronic and thermal Enthalpies -1056.602998 Eh
Sum of electronic and thermal Free Energies -1056.689529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3350 -0.1763 1.2123 2.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7652 -141.4357 -148.4033 -2.1023 -4.0802 -4.2616

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