GENERAL INFO

Title: 000222726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.794115350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 -3.0228 -4.1111 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7153 -99.7484 -104.1002 13.1058 0.0618 0.9756

JOB |

Energies

Energy Value Units
SCF Done: -784.794110895 Eh
Zero-point correction 0.264738 Eh
Thermal correction to Energy 0.280638 Eh
Thermal correction to Enthalpy 0.281582 Eh
Thermal correction to Gibbs Free Energy 0.217964 Eh
Sum of electronic and zero-point Energies -784.529373 Eh
Sum of electronic and thermal Energies -784.513473 Eh
Sum of electronic and thermal Enthalpies -784.512528 Eh
Sum of electronic and thermal Free Energies -784.576147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 -4.8483 -1.5619 5.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7071 -99.5461 -106.4383 11.2563 -5.5740 0.5431

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