GENERAL INFO

Title: 000058361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -883.818328951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1026 0.7260 -1.5712 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5717 -118.4536 -123.8904 -11.6429 -12.9607 2.4385

JOB |

Energies

Energy Value Units
SCF Done: -883.818328279 Eh
Zero-point correction 0.382039 Eh
Thermal correction to Energy 0.403704 Eh
Thermal correction to Enthalpy 0.404648 Eh
Thermal correction to Gibbs Free Energy 0.324945 Eh
Sum of electronic and zero-point Energies -883.436290 Eh
Sum of electronic and thermal Energies -883.414625 Eh
Sum of electronic and thermal Enthalpies -883.413680 Eh
Sum of electronic and thermal Free Energies -883.493384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0953 -0.7718 -1.5545 2.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7601 -118.9125 -123.9787 -11.5624 12.6488 -2.2582

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