GENERAL INFO

Title: 000047009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.33590610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 1.1381 -2.3610 2.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1179 -148.1426 -149.2292 -0.5963 5.7483 -2.8368

JOB |

Energies

Energy Value Units
SCF Done: -1058.33579525 Eh
Zero-point correction 0.439355 Eh
Thermal correction to Energy 0.462036 Eh
Thermal correction to Enthalpy 0.462980 Eh
Thermal correction to Gibbs Free Energy 0.384131 Eh
Sum of electronic and zero-point Energies -1057.896440 Eh
Sum of electronic and thermal Energies -1057.873759 Eh
Sum of electronic and thermal Enthalpies -1057.872815 Eh
Sum of electronic and thermal Free Energies -1057.951664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1169 2.2031 -1.4187 2.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1424 -146.1139 -151.4530 -2.4698 4.2856 -0.7013

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