GENERAL INFO

Title: 000293224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.737955574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0678 -0.3265 0.3885 0.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5780 -88.3684 -104.9217 -2.9477 8.4285 5.1073

JOB |

Energies

Energy Value Units
SCF Done: -746.737937718 Eh
Zero-point correction 0.258678 Eh
Thermal correction to Energy 0.274073 Eh
Thermal correction to Enthalpy 0.275017 Eh
Thermal correction to Gibbs Free Energy 0.214453 Eh
Sum of electronic and zero-point Energies -746.479260 Eh
Sum of electronic and thermal Energies -746.463864 Eh
Sum of electronic and thermal Enthalpies -746.462920 Eh
Sum of electronic and thermal Free Energies -746.523485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.3681 -0.3552 0.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2778 -88.7178 -102.8252 1.3364 -8.8450 5.1181

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