GENERAL INFO

Title: 000016430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.747017049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7228 3.9646 -0.8687 13.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1131 -99.5977 -107.0153 0.6952 4.0921 5.5911

JOB |

Energies

Energy Value Units
SCF Done: -881.747003339 Eh
Zero-point correction 0.347976 Eh
Thermal correction to Energy 0.368419 Eh
Thermal correction to Enthalpy 0.369363 Eh
Thermal correction to Gibbs Free Energy 0.296111 Eh
Sum of electronic and zero-point Energies -881.399027 Eh
Sum of electronic and thermal Energies -881.378584 Eh
Sum of electronic and thermal Enthalpies -881.377640 Eh
Sum of electronic and thermal Free Energies -881.450892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7613 -2.6818 -2.3064 12.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2350 -96.1417 -111.0727 -3.3584 -0.2564 -1.3669

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