GENERAL INFO

Title: 000030470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 N 4 O 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1377.51433337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3843 -9.1317 -2.4309 11.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
64.1852 -101.2513 -119.0080 26.6829 19.5856 16.9261

JOB |

Energies

Energy Value Units
SCF Done: -1377.51436044 Eh
Zero-point correction 0.517076 Eh
Thermal correction to Energy 0.546808 Eh
Thermal correction to Enthalpy 0.547752 Eh
Thermal correction to Gibbs Free Energy 0.452515 Eh
Sum of electronic and zero-point Energies -1376.997284 Eh
Sum of electronic and thermal Energies -1376.967552 Eh
Sum of electronic and thermal Enthalpies -1376.966608 Eh
Sum of electronic and thermal Free Energies -1377.061846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1488 -5.1423 0.2380 6.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
68.5633 -104.8145 -128.8062 17.3325 2.4515 5.4127

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