GENERAL INFO

Title: 000005184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1014.69049076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 -0.7181 0.1410 0.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9679 -145.1205 -120.1123 8.6876 3.6235 -6.3264

JOB |

Energies

Energy Value Units
SCF Done: -1014.69042784 Eh
Zero-point correction 0.351083 Eh
Thermal correction to Energy 0.371179 Eh
Thermal correction to Enthalpy 0.372123 Eh
Thermal correction to Gibbs Free Energy 0.300221 Eh
Sum of electronic and zero-point Energies -1014.339345 Eh
Sum of electronic and thermal Energies -1014.319249 Eh
Sum of electronic and thermal Enthalpies -1014.318305 Eh
Sum of electronic and thermal Free Energies -1014.390207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5803 0.4461 0.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1049 -144.9878 -120.0790 9.3988 -1.0206 6.4652

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