GENERAL INFO

Title: 000128820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -977.638404256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3441 0.6962 0.8990 4.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0535 -112.6407 -134.1621 17.8882 -5.8857 -5.7788

JOB |

Energies

Energy Value Units
SCF Done: -977.638366211 Eh
Zero-point correction 0.350974 Eh
Thermal correction to Energy 0.371737 Eh
Thermal correction to Enthalpy 0.372681 Eh
Thermal correction to Gibbs Free Energy 0.297249 Eh
Sum of electronic and zero-point Energies -977.287392 Eh
Sum of electronic and thermal Energies -977.266629 Eh
Sum of electronic and thermal Enthalpies -977.265685 Eh
Sum of electronic and thermal Free Energies -977.341117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0183 1.5694 -1.2448 4.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5196 -118.2119 -133.2844 -11.2701 -9.7883 3.7474

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