GENERAL INFO

Title: 000262133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO
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: -870.191953702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5979 -0.3062 -2.5382 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7888 -125.4520 -128.2829 -1.3557 -1.1198 -2.7873

JOB |

Energies

Energy Value Units
SCF Done: -870.191843707 Eh
Zero-point correction 0.442052 Eh
Thermal correction to Energy 0.461441 Eh
Thermal correction to Enthalpy 0.462386 Eh
Thermal correction to Gibbs Free Energy 0.393078 Eh
Sum of electronic and zero-point Energies -869.749792 Eh
Sum of electronic and thermal Energies -869.730402 Eh
Sum of electronic and thermal Enthalpies -869.729458 Eh
Sum of electronic and thermal Free Energies -869.798766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5247 1.8053 1.9116 3.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2566 -128.9845 -124.9530 1.8980 -0.0487 -2.1317

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