GENERAL INFO

Title: 000149799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82889
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: -784.736488989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1794 2.7135 1.8847 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9448 -101.2024 -106.9718 -9.8307 -6.7000 5.8935

JOB |

Energies

Energy Value Units
SCF Done: -784.736473442 Eh
Zero-point correction 0.261544 Eh
Thermal correction to Energy 0.278278 Eh
Thermal correction to Enthalpy 0.279222 Eh
Thermal correction to Gibbs Free Energy 0.215007 Eh
Sum of electronic and zero-point Energies -784.474929 Eh
Sum of electronic and thermal Energies -784.458195 Eh
Sum of electronic and thermal Enthalpies -784.457251 Eh
Sum of electronic and thermal Free Energies -784.521466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 3.0145 -1.3566 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2754 -98.8359 -109.0309 10.4340 -4.3263 -4.4077

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