GENERAL INFO

Title: 000288891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22N2O3
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: -1489.53375272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8749 -0.6835 0.7528 1.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9960 -209.2618 -197.2430 -26.1305 48.4346 -8.7497

JOB |

Energies

Energy Value Units
SCF Done: -1489.53376802 Eh
Zero-point correction 0.434944 Eh
Thermal correction to Energy 0.464801 Eh
Thermal correction to Enthalpy 0.465745 Eh
Thermal correction to Gibbs Free Energy 0.365588 Eh
Sum of electronic and zero-point Energies -1489.098824 Eh
Sum of electronic and thermal Energies -1489.068967 Eh
Sum of electronic and thermal Enthalpies -1489.068023 Eh
Sum of electronic and thermal Free Energies -1489.168180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8782 0.9861 0.2377 1.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3424 -193.3649 -213.9509 54.8980 -0.6711 -0.0543

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