GENERAL INFO

Title: 000143191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -821.852744562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1556 4.6923 0.3710 13.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2357 -100.9090 -107.5373 -18.3212 -0.0094 -0.7492

JOB |

Energies

Energy Value Units
SCF Done: -821.852736127 Eh
Zero-point correction 0.260409 Eh
Thermal correction to Energy 0.277486 Eh
Thermal correction to Enthalpy 0.278430 Eh
Thermal correction to Gibbs Free Energy 0.215041 Eh
Sum of electronic and zero-point Energies -821.592327 Eh
Sum of electronic and thermal Energies -821.575250 Eh
Sum of electronic and thermal Enthalpies -821.574306 Eh
Sum of electronic and thermal Free Energies -821.637695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1513 -4.7027 -0.3784 13.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9922 -100.6619 -107.4977 18.6946 -0.4151 -0.7328

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