GENERAL INFO

Title: 000103523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 1 O 1 P 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: -1173.89027946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2706 0.5316 1.3548 4.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6581 -127.8987 -134.7334 -6.8736 7.9097 1.0028

JOB |

Energies

Energy Value Units
SCF Done: -1173.89014546 Eh
Zero-point correction 0.443858 Eh
Thermal correction to Energy 0.467649 Eh
Thermal correction to Enthalpy 0.468593 Eh
Thermal correction to Gibbs Free Energy 0.387375 Eh
Sum of electronic and zero-point Energies -1173.446288 Eh
Sum of electronic and thermal Energies -1173.422496 Eh
Sum of electronic and thermal Enthalpies -1173.421552 Eh
Sum of electronic and thermal Free Energies -1173.502770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1697 -0.7277 1.5635 4.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5911 -127.4607 -135.2458 -4.8451 -8.1832 -0.8793

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