GENERAL INFO

Title: 000197297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 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: -1170.12218502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3474 2.8901 1.3215 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7093 -145.4449 -166.9733 -21.0158 -1.7824 -3.7638

JOB |

Energies

Energy Value Units
SCF Done: -1170.12209452 Eh
Zero-point correction 0.412776 Eh
Thermal correction to Energy 0.436317 Eh
Thermal correction to Enthalpy 0.437261 Eh
Thermal correction to Gibbs Free Energy 0.360025 Eh
Sum of electronic and zero-point Energies -1169.709318 Eh
Sum of electronic and thermal Energies -1169.685777 Eh
Sum of electronic and thermal Enthalpies -1169.684833 Eh
Sum of electronic and thermal Free Energies -1169.762069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5954 -2.5598 1.6779 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8831 -142.3101 -167.2250 -18.5761 4.6308 -0.6252

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