GENERAL INFO

Title: 000271809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15NO2
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: -1127.29171091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7611 3.5563 1.3118 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8377 -145.2498 -163.0133 2.7367 10.4400 -3.0218

JOB |

Energies

Energy Value Units
SCF Done: -1127.29169496 Eh
Zero-point correction 0.317535 Eh
Thermal correction to Energy 0.337158 Eh
Thermal correction to Enthalpy 0.338102 Eh
Thermal correction to Gibbs Free Energy 0.268807 Eh
Sum of electronic and zero-point Energies -1126.974160 Eh
Sum of electronic and thermal Energies -1126.954537 Eh
Sum of electronic and thermal Enthalpies -1126.953593 Eh
Sum of electronic and thermal Free Energies -1127.022888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7620 3.7609 -0.4665 4.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1191 -147.5636 -161.2279 -4.9592 8.0085 7.1731

Report data Creative Commons License
This HTML file Creative Commons License