GENERAL INFO

Title: 000017411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11733
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: -784.768493339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4853 3.1495 -1.5960 8.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9387 -94.9714 -105.0043 -3.3453 9.6291 2.3479

JOB |

Energies

Energy Value Units
SCF Done: -784.768483954 Eh
Zero-point correction 0.267796 Eh
Thermal correction to Energy 0.281841 Eh
Thermal correction to Enthalpy 0.282785 Eh
Thermal correction to Gibbs Free Energy 0.227371 Eh
Sum of electronic and zero-point Energies -784.500688 Eh
Sum of electronic and thermal Energies -784.486643 Eh
Sum of electronic and thermal Enthalpies -784.485699 Eh
Sum of electronic and thermal Free Energies -784.541113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5376 -2.9819 1.6703 8.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1248 -95.3086 -105.3249 3.0050 -10.1102 2.5196

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