GENERAL INFO

Title: 000027699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1145.66139944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3120 2.8277 -0.0034 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6852 -173.7259 -137.2233 -15.1587 -0.0091 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -1145.66138196 Eh
Zero-point correction 0.344479 Eh
Thermal correction to Energy 0.365704 Eh
Thermal correction to Enthalpy 0.366648 Eh
Thermal correction to Gibbs Free Energy 0.292075 Eh
Sum of electronic and zero-point Energies -1145.316903 Eh
Sum of electronic and thermal Energies -1145.295678 Eh
Sum of electronic and thermal Enthalpies -1145.294734 Eh
Sum of electronic and thermal Free Energies -1145.369307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2582 2.8899 0.0029 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3261 -174.5682 -137.2236 14.6843 -0.0166 0.0443

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