GENERAL INFO

Title: 000180399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -828.553035555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2416 0.7904 -0.1014 0.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3945 -115.4994 -125.8523 -8.3995 2.0162 1.0970

JOB |

Energies

Energy Value Units
SCF Done: -828.552924574 Eh
Zero-point correction 0.364561 Eh
Thermal correction to Energy 0.383727 Eh
Thermal correction to Enthalpy 0.384671 Eh
Thermal correction to Gibbs Free Energy 0.314926 Eh
Sum of electronic and zero-point Energies -828.188363 Eh
Sum of electronic and thermal Energies -828.169198 Eh
Sum of electronic and thermal Enthalpies -828.168254 Eh
Sum of electronic and thermal Free Energies -828.237999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2478 0.7741 0.1811 0.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1232 -115.4156 -125.9954 8.2378 2.7574 -0.0461

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