GENERAL INFO

Title: 000211981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.308268335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2386 -2.2317 1.0427 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0677 -140.9504 -129.6834 0.9263 -2.1639 5.7344

JOB |

Energies

Energy Value Units
SCF Done: -945.308167831 Eh
Zero-point correction 0.439260 Eh
Thermal correction to Energy 0.462705 Eh
Thermal correction to Enthalpy 0.463649 Eh
Thermal correction to Gibbs Free Energy 0.385878 Eh
Sum of electronic and zero-point Energies -944.868908 Eh
Sum of electronic and thermal Energies -944.845463 Eh
Sum of electronic and thermal Enthalpies -944.844519 Eh
Sum of electronic and thermal Free Energies -944.922290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2400 0.4301 2.4238 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7519 -127.1493 -143.2614 -1.6915 -1.2318 -1.1645

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