GENERAL INFO

Title: 000165113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 1 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: -1391.13534710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5305 1.9463 4.0877 9.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1659 -133.4270 -147.2227 9.6218 -4.3622 6.6103

JOB |

Energies

Energy Value Units
SCF Done: -1391.13533156 Eh
Zero-point correction 0.313113 Eh
Thermal correction to Energy 0.336463 Eh
Thermal correction to Enthalpy 0.337408 Eh
Thermal correction to Gibbs Free Energy 0.253501 Eh
Sum of electronic and zero-point Energies -1390.822219 Eh
Sum of electronic and thermal Energies -1390.798868 Eh
Sum of electronic and thermal Enthalpies -1390.797924 Eh
Sum of electronic and thermal Free Energies -1390.881831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5731 1.8160 -4.0584 9.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4400 -133.1382 -146.9185 -9.0485 -5.1047 -6.2843

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