GENERAL INFO

Title: 000070071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1378.25709336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0482 -0.7202 -3.0279 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8679 -149.7745 -146.9403 7.7142 7.3936 11.9737

JOB |

Energies

Energy Value Units
SCF Done: -1378.25716812 Eh
Zero-point correction 0.362439 Eh
Thermal correction to Energy 0.386849 Eh
Thermal correction to Enthalpy 0.387793 Eh
Thermal correction to Gibbs Free Energy 0.305061 Eh
Sum of electronic and zero-point Energies -1377.894729 Eh
Sum of electronic and thermal Energies -1377.870319 Eh
Sum of electronic and thermal Enthalpies -1377.869375 Eh
Sum of electronic and thermal Free Energies -1377.952107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7506 1.3012 -3.0216 3.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5456 -151.4444 -147.9681 0.9153 -9.9022 -9.6723

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