GENERAL INFO

Title: 000238449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145500
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: -670.360899658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9997 2.9165 -1.6932 3.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4090 -101.8903 -90.2126 5.5161 -3.4656 8.5722

JOB |

Energies

Energy Value Units
SCF Done: -670.360826985 Eh
Zero-point correction 0.230520 Eh
Thermal correction to Energy 0.244472 Eh
Thermal correction to Enthalpy 0.245416 Eh
Thermal correction to Gibbs Free Energy 0.188211 Eh
Sum of electronic and zero-point Energies -670.130307 Eh
Sum of electronic and thermal Energies -670.116355 Eh
Sum of electronic and thermal Enthalpies -670.115411 Eh
Sum of electronic and thermal Free Energies -670.172616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 -3.3104 -0.0651 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6970 -105.4743 -85.6536 -5.3354 -0.5773 0.1659

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