GENERAL INFO

Title: 000001956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 3 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: -1500.61088543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5064 -1.1400 1.5420 2.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7585 -137.2106 -165.7410 8.3971 -19.9919 -10.5539

JOB |

Energies

Energy Value Units
SCF Done: -1500.61088579 Eh
Zero-point correction 0.322996 Eh
Thermal correction to Energy 0.347195 Eh
Thermal correction to Enthalpy 0.348139 Eh
Thermal correction to Gibbs Free Energy 0.264934 Eh
Sum of electronic and zero-point Energies -1500.287890 Eh
Sum of electronic and thermal Energies -1500.263691 Eh
Sum of electronic and thermal Enthalpies -1500.262747 Eh
Sum of electronic and thermal Free Energies -1500.345952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4928 -1.0796 1.5975 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5316 -137.5220 -164.4936 7.5772 -20.9924 -11.7189

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