GENERAL INFO

Title: 000255096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.623738253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0488 -0.7209 -2.3721 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8073 -100.8536 -101.5920 0.1004 6.5151 1.4011

JOB |

Energies

Energy Value Units
SCF Done: -709.623780801 Eh
Zero-point correction 0.259236 Eh
Thermal correction to Energy 0.274482 Eh
Thermal correction to Enthalpy 0.275426 Eh
Thermal correction to Gibbs Free Energy 0.214451 Eh
Sum of electronic and zero-point Energies -709.364545 Eh
Sum of electronic and thermal Energies -709.349299 Eh
Sum of electronic and thermal Enthalpies -709.348355 Eh
Sum of electronic and thermal Free Energies -709.409330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1616 -2.3819 -0.0180 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9567 -98.6749 -101.6428 6.6145 2.6717 -1.0538

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