GENERAL INFO

Title: 000118731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93032
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: -1058.29366253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0672 0.4278 -0.1768 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3665 -141.6171 -150.4628 0.3475 -7.5633 0.3442

JOB |

Energies

Energy Value Units
SCF Done: -1058.29365613 Eh
Zero-point correction 0.438728 Eh
Thermal correction to Energy 0.462050 Eh
Thermal correction to Enthalpy 0.462994 Eh
Thermal correction to Gibbs Free Energy 0.384410 Eh
Sum of electronic and zero-point Energies -1057.854928 Eh
Sum of electronic and thermal Energies -1057.831606 Eh
Sum of electronic and thermal Enthalpies -1057.830662 Eh
Sum of electronic and thermal Free Energies -1057.909246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1009 0.1998 -0.1844 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2182 -141.4190 -150.6429 -1.4549 -7.2955 0.3518

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