GENERAL INFO

Title: 000001930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 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: -835.744030342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0535 1.4113 -3.5782 3.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9303 -127.9680 -128.0070 6.4181 -21.3369 2.0258

JOB |

Energies

Energy Value Units
SCF Done: -835.743949480 Eh
Zero-point correction 0.495581 Eh
Thermal correction to Energy 0.521067 Eh
Thermal correction to Enthalpy 0.522011 Eh
Thermal correction to Gibbs Free Energy 0.433880 Eh
Sum of electronic and zero-point Energies -835.248369 Eh
Sum of electronic and thermal Energies -835.222882 Eh
Sum of electronic and thermal Enthalpies -835.221938 Eh
Sum of electronic and thermal Free Energies -835.310069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2403 1.3219 -3.6045 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5366 -130.8562 -127.7521 4.9070 -20.3189 7.3449

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