GENERAL INFO

Title: 000299333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H25NO2
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: -1361.55766557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7048 -0.5290 -2.6219 3.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3625 -165.7663 -189.3818 -5.5843 8.6667 -1.4167

JOB |

Energies

Energy Value Units
SCF Done: -1361.55771072 Eh
Zero-point correction 0.462613 Eh
Thermal correction to Energy 0.489261 Eh
Thermal correction to Enthalpy 0.490206 Eh
Thermal correction to Gibbs Free Energy 0.400558 Eh
Sum of electronic and zero-point Energies -1361.095098 Eh
Sum of electronic and thermal Energies -1361.068449 Eh
Sum of electronic and thermal Enthalpies -1361.067505 Eh
Sum of electronic and thermal Free Energies -1361.157153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4700 -0.6207 2.7411 3.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7841 -176.4705 -187.8315 11.4425 4.7296 -7.1329

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