GENERAL INFO

Title: 000200299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -753.629146631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2145 0.7014 0.7269 1.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7767 -114.7283 -110.1140 7.0888 -3.1505 1.0935

JOB |

Energies

Energy Value Units
SCF Done: -753.629128015 Eh
Zero-point correction 0.375013 Eh
Thermal correction to Energy 0.394403 Eh
Thermal correction to Enthalpy 0.395348 Eh
Thermal correction to Gibbs Free Energy 0.327785 Eh
Sum of electronic and zero-point Energies -753.254115 Eh
Sum of electronic and thermal Energies -753.234725 Eh
Sum of electronic and thermal Enthalpies -753.233780 Eh
Sum of electronic and thermal Free Energies -753.301343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1952 0.7702 0.6881 1.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8545 -115.2728 -110.2439 6.1294 -3.0987 1.4697

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