GENERAL INFO

Title: 000004779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4710
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: -1391.24346614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 0.1209 -0.5747 0.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3653 -130.8009 -148.2108 -5.7588 16.2928 -0.2583

JOB |

Energies

Energy Value Units
SCF Done: -1391.24345742 Eh
Zero-point correction 0.313163 Eh
Thermal correction to Energy 0.336902 Eh
Thermal correction to Enthalpy 0.337846 Eh
Thermal correction to Gibbs Free Energy 0.256269 Eh
Sum of electronic and zero-point Energies -1390.930295 Eh
Sum of electronic and thermal Energies -1390.906555 Eh
Sum of electronic and thermal Enthalpies -1390.905611 Eh
Sum of electronic and thermal Free Energies -1390.987189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 0.0028 -0.6218 0.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5547 -132.9331 -148.0243 2.7487 16.5584 -3.0507

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