GENERAL INFO

Title: 000202206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 2 O 2 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: -1531.48544654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4097 -0.0529 -3.4003 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1632 -176.6001 -159.1366 0.8520 -0.1067 5.7758

JOB |

Energies

Energy Value Units
SCF Done: -1531.48543815 Eh
Zero-point correction 0.476064 Eh
Thermal correction to Energy 0.505242 Eh
Thermal correction to Enthalpy 0.506186 Eh
Thermal correction to Gibbs Free Energy 0.409117 Eh
Sum of electronic and zero-point Energies -1531.009374 Eh
Sum of electronic and thermal Energies -1530.980197 Eh
Sum of electronic and thermal Enthalpies -1530.979252 Eh
Sum of electronic and thermal Free Energies -1531.076322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0298 -2.6808 -2.1313 3.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9101 -161.3465 -175.3510 -1.3866 -1.3509 7.0240

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