GENERAL INFO

Title: 000019708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 1 O 3 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: -1315.83366254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0223 1.0589 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2426 -136.5782 -137.2196 0.0015 0.0011 -4.4312

JOB |

Energies

Energy Value Units
SCF Done: -1315.83372048 Eh
Zero-point correction 0.296127 Eh
Thermal correction to Energy 0.316775 Eh
Thermal correction to Enthalpy 0.317719 Eh
Thermal correction to Gibbs Free Energy 0.242232 Eh
Sum of electronic and zero-point Energies -1315.537593 Eh
Sum of electronic and thermal Energies -1315.516945 Eh
Sum of electronic and thermal Enthalpies -1315.516001 Eh
Sum of electronic and thermal Free Energies -1315.591488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.9195 1.3145 3.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2394 -135.6192 -138.1415 0.0004 0.0003 -4.4514

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