GENERAL INFO

Title: 000135537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 24 N 2 O 2
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: -1415.75073181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0366 1.8901 -0.8486 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2730 -195.6475 -202.4671 -9.2948 -2.3575 -7.7249

JOB |

Energies

Energy Value Units
SCF Done: -1415.75073435 Eh
Zero-point correction 0.456308 Eh
Thermal correction to Energy 0.484798 Eh
Thermal correction to Enthalpy 0.485743 Eh
Thermal correction to Gibbs Free Energy 0.394653 Eh
Sum of electronic and zero-point Energies -1415.294426 Eh
Sum of electronic and thermal Energies -1415.265936 Eh
Sum of electronic and thermal Enthalpies -1415.264992 Eh
Sum of electronic and thermal Free Energies -1415.356082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1229 -2.0003 -0.5275 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2440 -192.0633 -204.6581 -9.2421 4.4469 5.9554

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