GENERAL INFO

Title: 000126544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -992.518602374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6791 2.6848 1.6888 7.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3878 -134.3132 -131.5718 -3.0161 5.5772 -0.8401

JOB |

Energies

Energy Value Units
SCF Done: -992.518569453 Eh
Zero-point correction 0.317825 Eh
Thermal correction to Energy 0.338269 Eh
Thermal correction to Enthalpy 0.339213 Eh
Thermal correction to Gibbs Free Energy 0.265534 Eh
Sum of electronic and zero-point Energies -992.200745 Eh
Sum of electronic and thermal Energies -992.180301 Eh
Sum of electronic and thermal Enthalpies -992.179356 Eh
Sum of electronic and thermal Free Energies -992.253035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6880 2.7225 1.5899 7.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7725 -134.3446 -131.3469 -1.6420 4.8443 -0.3541

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