GENERAL INFO

Title: 000051611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 4
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: -1013.50989663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6792 0.1377 1.7257 3.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6443 -107.7904 -126.0427 -0.2519 -14.5178 4.6420

JOB |

Energies

Energy Value Units
SCF Done: -1013.50990471 Eh
Zero-point correction 0.327314 Eh
Thermal correction to Energy 0.348223 Eh
Thermal correction to Enthalpy 0.349167 Eh
Thermal correction to Gibbs Free Energy 0.277169 Eh
Sum of electronic and zero-point Energies -1013.182591 Eh
Sum of electronic and thermal Energies -1013.161682 Eh
Sum of electronic and thermal Enthalpies -1013.160738 Eh
Sum of electronic and thermal Free Energies -1013.232736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6623 0.2329 1.7404 3.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0965 -107.4100 -126.3312 -0.6386 -14.2867 3.7235

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