GENERAL INFO

Title: 000147297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.767998332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 0.1418 -1.5932 1.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3864 -82.5305 -110.9638 4.4137 8.6180 -0.3247

JOB |

Energies

Energy Value Units
SCF Done: -784.767989607 Eh
Zero-point correction 0.263107 Eh
Thermal correction to Energy 0.279542 Eh
Thermal correction to Enthalpy 0.280486 Eh
Thermal correction to Gibbs Free Energy 0.219499 Eh
Sum of electronic and zero-point Energies -784.504883 Eh
Sum of electronic and thermal Energies -784.488448 Eh
Sum of electronic and thermal Enthalpies -784.487503 Eh
Sum of electronic and thermal Free Energies -784.548490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8382 0.1842 1.5825 1.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0933 -82.7643 -111.2190 -4.8605 8.4961 0.0599

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