GENERAL INFO

Title: 000002198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1015.92841929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3980 -0.9278 -0.7990 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8508 -132.7652 -125.5115 -2.9474 10.1257 -8.7562

JOB |

Energies

Energy Value Units
SCF Done: -1015.92847851 Eh
Zero-point correction 0.374462 Eh
Thermal correction to Energy 0.395566 Eh
Thermal correction to Enthalpy 0.396510 Eh
Thermal correction to Gibbs Free Energy 0.323205 Eh
Sum of electronic and zero-point Energies -1015.554016 Eh
Sum of electronic and thermal Energies -1015.532913 Eh
Sum of electronic and thermal Enthalpies -1015.531969 Eh
Sum of electronic and thermal Free Energies -1015.605274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3612 -0.9154 0.9132 2.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6446 -132.5792 -126.4568 3.2808 9.0949 8.6172

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