GENERAL INFO

Title: 000247574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.392718363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7388 4.1013 -2.5443 5.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5894 -95.2385 -96.1274 -4.8219 -1.3462 -0.3379

JOB |

Energies

Energy Value Units
SCF Done: -670.392726189 Eh
Zero-point correction 0.231147 Eh
Thermal correction to Energy 0.244632 Eh
Thermal correction to Enthalpy 0.245576 Eh
Thermal correction to Gibbs Free Energy 0.190561 Eh
Sum of electronic and zero-point Energies -670.161579 Eh
Sum of electronic and thermal Energies -670.148094 Eh
Sum of electronic and thermal Enthalpies -670.147150 Eh
Sum of electronic and thermal Free Energies -670.202165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5320 -4.9359 -0.1500 5.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8372 -94.9281 -96.2754 -5.1977 2.2827 0.5346

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