GENERAL INFO

Title: 000282858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177646
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: -784.793277002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 -1.1573 -3.3075 3.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6784 -96.3692 -103.3086 4.0249 -21.0285 3.6737

JOB |

Energies

Energy Value Units
SCF Done: -784.793283300 Eh
Zero-point correction 0.262777 Eh
Thermal correction to Energy 0.278608 Eh
Thermal correction to Enthalpy 0.279552 Eh
Thermal correction to Gibbs Free Energy 0.217016 Eh
Sum of electronic and zero-point Energies -784.530506 Eh
Sum of electronic and thermal Energies -784.514675 Eh
Sum of electronic and thermal Enthalpies -784.513731 Eh
Sum of electronic and thermal Free Energies -784.576267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2439 -3.1260 1.6021 3.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3846 -95.5978 -102.3236 11.3132 -17.5271 2.6419

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