GENERAL INFO

Title: 000134422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 1 O 1
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: -1093.75395918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5922 -2.3523 -2.3767 4.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5176 -153.1456 -145.1566 5.2751 1.2534 3.7933

JOB |

Energies

Energy Value Units
SCF Done: -1093.75393639 Eh
Zero-point correction 0.384556 Eh
Thermal correction to Energy 0.406521 Eh
Thermal correction to Enthalpy 0.407465 Eh
Thermal correction to Gibbs Free Energy 0.331998 Eh
Sum of electronic and zero-point Energies -1093.369380 Eh
Sum of electronic and thermal Energies -1093.347416 Eh
Sum of electronic and thermal Enthalpies -1093.346472 Eh
Sum of electronic and thermal Free Energies -1093.421938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2928 -2.6218 2.4022 4.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8081 -151.8439 -145.1855 -6.4410 0.8725 -4.1075

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