GENERAL INFO

Title: 000191438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115206
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: -992.523861246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1566 -4.7814 1.5668 5.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7227 -131.5759 -127.3092 -5.2207 -8.0273 -5.1080

JOB |

Energies

Energy Value Units
SCF Done: -992.523798130 Eh
Zero-point correction 0.317636 Eh
Thermal correction to Energy 0.338479 Eh
Thermal correction to Enthalpy 0.339423 Eh
Thermal correction to Gibbs Free Energy 0.263212 Eh
Sum of electronic and zero-point Energies -992.206162 Eh
Sum of electronic and thermal Energies -992.185319 Eh
Sum of electronic and thermal Enthalpies -992.184375 Eh
Sum of electronic and thermal Free Energies -992.260586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0112 -4.5303 -1.4458 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8198 -128.9133 -133.6116 -6.6100 -5.5325 -8.2960

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