GENERAL INFO

Title: 000056597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -784.754977652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0505 0.9376 0.0300 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7572 -92.2236 -96.7191 -0.4871 -2.9207 -2.1073

JOB |

Energies

Energy Value Units
SCF Done: -784.754979139 Eh
Zero-point correction 0.264500 Eh
Thermal correction to Energy 0.279801 Eh
Thermal correction to Enthalpy 0.280746 Eh
Thermal correction to Gibbs Free Energy 0.221835 Eh
Sum of electronic and zero-point Energies -784.490479 Eh
Sum of electronic and thermal Energies -784.475178 Eh
Sum of electronic and thermal Enthalpies -784.474233 Eh
Sum of electronic and thermal Free Energies -784.533144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0437 -0.9512 -0.0599 2.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6682 -91.9279 -96.8851 0.3536 2.7649 -1.8028

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