GENERAL INFO

Title: 000066487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 O 3
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: -1335.08562320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3666 0.1683 0.0794 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4967 -172.6954 -182.9695 -1.0372 -2.6881 -1.4008

JOB |

Energies

Energy Value Units
SCF Done: -1335.08567078 Eh
Zero-point correction 0.371437 Eh
Thermal correction to Energy 0.395191 Eh
Thermal correction to Enthalpy 0.396135 Eh
Thermal correction to Gibbs Free Energy 0.316790 Eh
Sum of electronic and zero-point Energies -1334.714234 Eh
Sum of electronic and thermal Energies -1334.690480 Eh
Sum of electronic and thermal Enthalpies -1334.689536 Eh
Sum of electronic and thermal Free Energies -1334.768881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3618 0.2069 -0.1257 2.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5560 -172.6711 -183.0979 0.4763 -1.9209 1.2597

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