GENERAL INFO

Title: 000199004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119066
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: -828.544558814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7662 -1.4394 -3.7504 4.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2441 -117.3123 -117.6727 7.6072 -4.6469 -5.5923

JOB |

Energies

Energy Value Units
SCF Done: -828.544560827 Eh
Zero-point correction 0.364479 Eh
Thermal correction to Energy 0.384676 Eh
Thermal correction to Enthalpy 0.385620 Eh
Thermal correction to Gibbs Free Energy 0.314253 Eh
Sum of electronic and zero-point Energies -828.180082 Eh
Sum of electronic and thermal Energies -828.159885 Eh
Sum of electronic and thermal Enthalpies -828.158941 Eh
Sum of electronic and thermal Free Energies -828.230308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7595 1.6694 -3.6572 4.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4772 -119.1720 -118.1569 7.9471 5.2677 5.2331

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