GENERAL INFO

Title: 000089367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 4
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: -935.065485650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7307 2.2919 -2.2720 3.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8963 -117.5778 -118.2677 -2.8242 -2.9107 -12.2718

JOB |

Energies

Energy Value Units
SCF Done: -935.065448895 Eh
Zero-point correction 0.274342 Eh
Thermal correction to Energy 0.290902 Eh
Thermal correction to Enthalpy 0.291846 Eh
Thermal correction to Gibbs Free Energy 0.229252 Eh
Sum of electronic and zero-point Energies -934.791107 Eh
Sum of electronic and thermal Energies -934.774547 Eh
Sum of electronic and thermal Enthalpies -934.773603 Eh
Sum of electronic and thermal Free Energies -934.836197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4534 2.9093 1.5089 3.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9656 -111.5782 -124.6548 0.1518 -3.1942 10.3762

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