GENERAL INFO

Title: 000132715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74614
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: -992.526774183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3511 3.7220 0.4094 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2732 -136.4407 -124.1448 -7.4406 0.9022 -3.8406

JOB |

Energies

Energy Value Units
SCF Done: -992.526685843 Eh
Zero-point correction 0.318096 Eh
Thermal correction to Energy 0.338077 Eh
Thermal correction to Enthalpy 0.339021 Eh
Thermal correction to Gibbs Free Energy 0.268719 Eh
Sum of electronic and zero-point Energies -992.208589 Eh
Sum of electronic and thermal Energies -992.188609 Eh
Sum of electronic and thermal Enthalpies -992.187664 Eh
Sum of electronic and thermal Free Energies -992.257966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1924 3.5320 0.4976 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6745 -132.9646 -124.5976 -9.3098 -0.1165 -3.6609

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