GENERAL INFO

Title: 000121218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1049.43718630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 -2.1685 3.5384 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6161 -108.8882 -102.1615 1.9467 -1.9786 7.6978

JOB |

Energies

Energy Value Units
SCF Done: -1049.43710866 Eh
Zero-point correction 0.255617 Eh
Thermal correction to Energy 0.272503 Eh
Thermal correction to Enthalpy 0.273447 Eh
Thermal correction to Gibbs Free Energy 0.210048 Eh
Sum of electronic and zero-point Energies -1049.181492 Eh
Sum of electronic and thermal Energies -1049.164606 Eh
Sum of electronic and thermal Enthalpies -1049.163662 Eh
Sum of electronic and thermal Free Energies -1049.227061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1296 3.8394 1.5728 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3064 -112.9900 -97.7135 4.2497 -2.2041 -0.4871

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