GENERAL INFO

Title: 000078181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 3 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: -1169.09751707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7178 0.1194 4.2081 4.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6748 -122.8490 -142.0423 0.0576 4.0672 -1.0552

JOB |

Energies

Energy Value Units
SCF Done: -1169.09731397 Eh
Zero-point correction 0.442916 Eh
Thermal correction to Energy 0.464045 Eh
Thermal correction to Enthalpy 0.464989 Eh
Thermal correction to Gibbs Free Energy 0.390789 Eh
Sum of electronic and zero-point Energies -1168.654398 Eh
Sum of electronic and thermal Energies -1168.633269 Eh
Sum of electronic and thermal Enthalpies -1168.632324 Eh
Sum of electronic and thermal Free Energies -1168.706525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1920 1.1694 4.1028 4.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8522 -124.5031 -141.0132 0.3011 0.4691 -5.5705

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