GENERAL INFO

Title: 000152975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98477
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: -784.776764150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1813 0.1817 -1.7744 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5678 -98.0199 -110.1517 -5.3798 -1.5836 0.7122

JOB |

Energies

Energy Value Units
SCF Done: -784.776763283 Eh
Zero-point correction 0.263719 Eh
Thermal correction to Energy 0.280003 Eh
Thermal correction to Enthalpy 0.280948 Eh
Thermal correction to Gibbs Free Energy 0.215834 Eh
Sum of electronic and zero-point Energies -784.513044 Eh
Sum of electronic and thermal Energies -784.496760 Eh
Sum of electronic and thermal Enthalpies -784.495816 Eh
Sum of electronic and thermal Free Energies -784.560930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2698 -0.8966 -1.4085 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6324 -101.4731 -106.4916 -5.5062 1.1339 -5.2956

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