GENERAL INFO

Title: 000052439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -975.466208283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4603 -2.4740 -1.6649 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7211 -119.0478 -120.6652 22.4400 -2.7583 0.0524

JOB |

Energies

Energy Value Units
SCF Done: -975.466207299 Eh
Zero-point correction 0.321509 Eh
Thermal correction to Energy 0.341819 Eh
Thermal correction to Enthalpy 0.342763 Eh
Thermal correction to Gibbs Free Energy 0.272618 Eh
Sum of electronic and zero-point Energies -975.144699 Eh
Sum of electronic and thermal Energies -975.124389 Eh
Sum of electronic and thermal Enthalpies -975.123444 Eh
Sum of electronic and thermal Free Energies -975.193589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3092 -2.7033 1.5206 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3719 -121.2353 -120.4895 -23.1517 -4.0158 0.6322

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