GENERAL INFO

Title: 000252036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154574
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: -746.694991748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7195 1.6657 3.1821 5.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4660 -99.4188 -108.9835 11.3715 11.2835 4.9524

JOB |

Energies

Energy Value Units
SCF Done: -746.694971523 Eh
Zero-point correction 0.255709 Eh
Thermal correction to Energy 0.272184 Eh
Thermal correction to Enthalpy 0.273128 Eh
Thermal correction to Gibbs Free Energy 0.212294 Eh
Sum of electronic and zero-point Energies -746.439262 Eh
Sum of electronic and thermal Energies -746.422787 Eh
Sum of electronic and thermal Enthalpies -746.421843 Eh
Sum of electronic and thermal Free Energies -746.482678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7172 1.2575 -3.3669 5.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8500 -100.0532 -109.5115 -11.1514 13.1943 -5.4718

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