GENERAL INFO

Title: 000133504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 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: -790.530503163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0461 -6.1784 0.9960 7.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8039 -121.7260 -116.9535 -18.3970 -3.1610 -0.1275

JOB |

Energies

Energy Value Units
SCF Done: -790.530455629 Eh
Zero-point correction 0.360469 Eh
Thermal correction to Energy 0.379876 Eh
Thermal correction to Enthalpy 0.380820 Eh
Thermal correction to Gibbs Free Energy 0.310401 Eh
Sum of electronic and zero-point Energies -790.169986 Eh
Sum of electronic and thermal Energies -790.150580 Eh
Sum of electronic and thermal Enthalpies -790.149635 Eh
Sum of electronic and thermal Free Energies -790.220055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1280 -6.0259 1.4776 7.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8535 -121.3667 -116.9992 -20.5222 -1.2473 0.4979

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