GENERAL INFO

Title: 000029487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -897.964521464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3955 -3.7228 0.1553 5.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5522 -107.3068 -124.5702 30.5112 -1.7423 -0.7915

JOB |

Energies

Energy Value Units
SCF Done: -897.964523168 Eh
Zero-point correction 0.272320 Eh
Thermal correction to Energy 0.290651 Eh
Thermal correction to Enthalpy 0.291596 Eh
Thermal correction to Gibbs Free Energy 0.224066 Eh
Sum of electronic and zero-point Energies -897.692204 Eh
Sum of electronic and thermal Energies -897.673872 Eh
Sum of electronic and thermal Enthalpies -897.672928 Eh
Sum of electronic and thermal Free Energies -897.740458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3894 3.7314 0.0259 5.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7378 -107.3759 -124.6085 30.6721 0.0484 0.0328

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