GENERAL INFO

Title: 000018421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -883.036726478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5829 1.1684 -1.2735 3.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6947 -102.2892 -121.5161 12.6926 0.2667 5.4650

JOB |

Energies

Energy Value Units
SCF Done: -883.036699914 Eh
Zero-point correction 0.374604 Eh
Thermal correction to Energy 0.394772 Eh
Thermal correction to Enthalpy 0.395716 Eh
Thermal correction to Gibbs Free Energy 0.322286 Eh
Sum of electronic and zero-point Energies -882.662096 Eh
Sum of electronic and thermal Energies -882.641928 Eh
Sum of electronic and thermal Enthalpies -882.640983 Eh
Sum of electronic and thermal Free Energies -882.714414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5534 -0.5299 1.3581 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6577 -101.1319 -122.9215 -12.1899 2.1524 1.6093

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