GENERAL INFO

Title: 000149955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1318.19789759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1394 3.7087 0.7115 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2819 -142.9924 -134.7116 -10.3262 -10.3718 2.2289

JOB |

Energies

Energy Value Units
SCF Done: -1318.19793844 Eh
Zero-point correction 0.339990 Eh
Thermal correction to Energy 0.362646 Eh
Thermal correction to Enthalpy 0.363591 Eh
Thermal correction to Gibbs Free Energy 0.284058 Eh
Sum of electronic and zero-point Energies -1317.857949 Eh
Sum of electronic and thermal Energies -1317.835292 Eh
Sum of electronic and thermal Enthalpies -1317.834348 Eh
Sum of electronic and thermal Free Energies -1317.913880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3407 3.1109 2.0224 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5200 -136.6906 -140.7574 13.8366 0.4638 -2.7204

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