GENERAL INFO

Title: 000265816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.690985522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7068 1.2840 1.4745 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6339 -93.3110 -101.6270 -3.2563 2.7123 -0.7432

JOB |

Energies

Energy Value Units
SCF Done: -708.691036157 Eh
Zero-point correction 0.252780 Eh
Thermal correction to Energy 0.267362 Eh
Thermal correction to Enthalpy 0.268306 Eh
Thermal correction to Gibbs Free Energy 0.210291 Eh
Sum of electronic and zero-point Energies -708.438256 Eh
Sum of electronic and thermal Energies -708.423674 Eh
Sum of electronic and thermal Enthalpies -708.422730 Eh
Sum of electronic and thermal Free Energies -708.480746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8245 1.7145 0.4813 3.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9066 -101.1473 -94.6715 -1.9567 0.5763 1.1097

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