GENERAL INFO

Title: 000046788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.172152757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4951 1.0349 0.8647 12.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0459 -100.1946 -112.9091 -13.0892 6.6175 0.1541

JOB |

Energies

Energy Value Units
SCF Done: -868.171973391 Eh
Zero-point correction 0.407527 Eh
Thermal correction to Energy 0.428767 Eh
Thermal correction to Enthalpy 0.429712 Eh
Thermal correction to Gibbs Free Energy 0.356184 Eh
Sum of electronic and zero-point Energies -867.764446 Eh
Sum of electronic and thermal Energies -867.743206 Eh
Sum of electronic and thermal Enthalpies -867.742262 Eh
Sum of electronic and thermal Free Energies -867.815790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6027 -2.1953 1.9895 11.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1210 -104.2287 -114.4604 2.8216 3.8217 -0.7198

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