GENERAL INFO

Title: 000155922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 2 O 5 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: -1679.65500240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2033 -3.2204 -0.4061 5.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1453 -201.6823 -187.0407 4.0456 -16.8503 14.9118

JOB |

Energies

Energy Value Units
SCF Done: -1679.65496791 Eh
Zero-point correction 0.453952 Eh
Thermal correction to Energy 0.485494 Eh
Thermal correction to Enthalpy 0.486438 Eh
Thermal correction to Gibbs Free Energy 0.384300 Eh
Sum of electronic and zero-point Energies -1679.201016 Eh
Sum of electronic and thermal Energies -1679.169474 Eh
Sum of electronic and thermal Enthalpies -1679.168530 Eh
Sum of electronic and thermal Free Energies -1679.270668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2201 -3.1764 0.5515 5.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3527 -202.8694 -184.6949 -7.3362 -16.8172 -13.6974

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