GENERAL INFO

Title: 000099895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -802.035271169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 0.2299 -1.5537 1.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9879 -125.2096 -104.7324 0.3402 8.4238 -3.5234

JOB |

Energies

Energy Value Units
SCF Done: -802.035259863 Eh
Zero-point correction 0.277924 Eh
Thermal correction to Energy 0.293435 Eh
Thermal correction to Enthalpy 0.294379 Eh
Thermal correction to Gibbs Free Energy 0.233238 Eh
Sum of electronic and zero-point Energies -801.757335 Eh
Sum of electronic and thermal Energies -801.741825 Eh
Sum of electronic and thermal Enthalpies -801.740881 Eh
Sum of electronic and thermal Free Energies -801.802022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1101 0.2256 1.5525 1.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6404 -125.2342 -105.1727 0.0818 7.7907 3.5352

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