GENERAL INFO

Title: 000077349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 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: -1374.29824849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0083 2.8473 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2834 -155.8992 -192.6820 0.0094 0.0897 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1374.29824873 Eh
Zero-point correction 0.401560 Eh
Thermal correction to Energy 0.424825 Eh
Thermal correction to Enthalpy 0.425769 Eh
Thermal correction to Gibbs Free Energy 0.348213 Eh
Sum of electronic and zero-point Energies -1373.896689 Eh
Sum of electronic and thermal Energies -1373.873424 Eh
Sum of electronic and thermal Enthalpies -1373.872479 Eh
Sum of electronic and thermal Free Energies -1373.950036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -0.0072 -2.8472 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2832 -155.8992 -192.7674 -0.0107 -0.0042 -0.0034

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