GENERAL INFO

Title: 000055809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36922
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: -1014.70318848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9135 -0.4479 -1.2687 3.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2309 -114.0052 -131.7808 14.8943 6.1552 0.8865

JOB |

Energies

Energy Value Units
SCF Done: -1014.70319352 Eh
Zero-point correction 0.348470 Eh
Thermal correction to Energy 0.370629 Eh
Thermal correction to Enthalpy 0.371573 Eh
Thermal correction to Gibbs Free Energy 0.295199 Eh
Sum of electronic and zero-point Energies -1014.354723 Eh
Sum of electronic and thermal Energies -1014.332565 Eh
Sum of electronic and thermal Enthalpies -1014.331621 Eh
Sum of electronic and thermal Free Energies -1014.407994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0290 0.2566 -1.0278 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4039 -115.6902 -132.6939 14.2298 -4.1331 0.3191

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