GENERAL INFO

Title: 000047490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 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: -752.178137321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7289 0.6273 -0.0163 0.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0978 -113.8302 -102.8135 -1.8080 -0.1792 0.7113

JOB |

Energies

Energy Value Units
SCF Done: -752.178067725 Eh
Zero-point correction 0.338424 Eh
Thermal correction to Energy 0.355028 Eh
Thermal correction to Enthalpy 0.355972 Eh
Thermal correction to Gibbs Free Energy 0.293944 Eh
Sum of electronic and zero-point Energies -751.839644 Eh
Sum of electronic and thermal Energies -751.823040 Eh
Sum of electronic and thermal Enthalpies -751.822096 Eh
Sum of electronic and thermal Free Energies -751.884124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6542 0.7044 0.0009 0.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7394 -113.3960 -102.7960 -2.0668 -0.0444 0.6173

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