GENERAL INFO

Title: 000040575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 4
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: -1094.44163595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6199 -1.3875 2.1833 4.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3225 -137.4131 -144.3553 6.5699 12.3135 -1.0640

JOB |

Energies

Energy Value Units
SCF Done: -1094.44164181 Eh
Zero-point correction 0.431004 Eh
Thermal correction to Energy 0.454845 Eh
Thermal correction to Enthalpy 0.455789 Eh
Thermal correction to Gibbs Free Energy 0.376993 Eh
Sum of electronic and zero-point Energies -1094.010638 Eh
Sum of electronic and thermal Energies -1093.986797 Eh
Sum of electronic and thermal Enthalpies -1093.985853 Eh
Sum of electronic and thermal Free Energies -1094.064649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5501 1.5298 -2.2037 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2549 -137.3172 -145.2730 -6.0131 -12.1278 -0.6120

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