GENERAL INFO

Title: 95__bicyclo_xanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477608
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C25H33BNO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1127.14179891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7323 -5.1496 1.2657 9.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1202 -128.7843 -162.7323 -11.1095 6.8017 -1.1986

JOB |

Energies

Energy Value Units
SCF Done: -1127.14179891 Eh
Zero-point correction 0.542657 Eh
Thermal correction to Energy 0.567464 Eh
Thermal correction to Enthalpy 0.568408 Eh
Thermal correction to Gibbs Free Energy 0.490074 Eh
Sum of electronic and zero-point Energies -1126.599142 Eh
Sum of electronic and thermal Energies -1126.574335 Eh
Sum of electronic and thermal Enthalpies -1126.573391 Eh
Sum of electronic and thermal Free Energies -1126.651725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7323 -5.1496 1.2657 9.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1202 -128.7843 -162.7323 -11.1095 6.8017 -1.1986

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