GENERAL INFO

Title: 000048395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 3
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: -915.246235871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5225 0.1984 -0.1683 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8184 -121.0488 -119.6166 -1.4501 -2.4926 -1.5243

JOB |

Energies

Energy Value Units
SCF Done: -915.246287154 Eh
Zero-point correction 0.284196 Eh
Thermal correction to Energy 0.302870 Eh
Thermal correction to Enthalpy 0.303814 Eh
Thermal correction to Gibbs Free Energy 0.234789 Eh
Sum of electronic and zero-point Energies -914.962091 Eh
Sum of electronic and thermal Energies -914.943418 Eh
Sum of electronic and thermal Enthalpies -914.942473 Eh
Sum of electronic and thermal Free Energies -915.011499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5254 0.2147 -0.1146 1.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4578 -120.2608 -120.3951 -0.8431 -2.8443 -1.6561

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