GENERAL INFO

Title: /M06_calculations IM9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C39H47BNO4PPd
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2361.74245049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3266 5.6392 -1.5310 11.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1037 -308.1221 -277.7260 -8.0982 -11.8822 -1.9725

JOB |

Energies

Energy Value Units
SCF Done: -2361.74245049 Eh
Zero-point correction 0.785073 Eh
Thermal correction to Energy 0.831544 Eh
Thermal correction to Enthalpy 0.832488 Eh
Thermal correction to Gibbs Free Energy 0.707662 Eh
Sum of electronic and zero-point Energies -2360.957377 Eh
Sum of electronic and thermal Energies -2360.910906 Eh
Sum of electronic and thermal Enthalpies -2360.909962 Eh
Sum of electronic and thermal Free Energies -2361.034788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3266 5.6392 -1.5310 11.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1036 -308.1220 -277.7260 -8.0980 -11.8822 -1.9725

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