GENERAL INFO

Title: 000182561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.559624822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1131 -0.1265 -0.0294 0.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0495 -114.3646 -112.8947 -0.8058 -2.5613 0.6570

JOB |

Energies

Energy Value Units
SCF Done: -827.559636654 Eh
Zero-point correction 0.357149 Eh
Thermal correction to Energy 0.375009 Eh
Thermal correction to Enthalpy 0.375953 Eh
Thermal correction to Gibbs Free Energy 0.311571 Eh
Sum of electronic and zero-point Energies -827.202488 Eh
Sum of electronic and thermal Energies -827.184628 Eh
Sum of electronic and thermal Enthalpies -827.183683 Eh
Sum of electronic and thermal Free Energies -827.248065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1258 0.1089 0.0459 0.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7344 -113.6603 -113.9115 -1.8681 1.7777 -0.8024

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