GENERAL INFO

Title: 000046029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.951668655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4164 4.5341 -0.2006 9.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8271 -89.1185 -103.6584 8.3254 -4.0445 0.7656

JOB |

Energies

Energy Value Units
SCF Done: -805.951694458 Eh
Zero-point correction 0.353050 Eh
Thermal correction to Energy 0.373296 Eh
Thermal correction to Enthalpy 0.374240 Eh
Thermal correction to Gibbs Free Energy 0.304489 Eh
Sum of electronic and zero-point Energies -805.598645 Eh
Sum of electronic and thermal Energies -805.578398 Eh
Sum of electronic and thermal Enthalpies -805.577454 Eh
Sum of electronic and thermal Free Energies -805.647205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6942 -3.7379 0.0210 9.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7111 -89.3375 -103.9469 -1.2187 0.1096 0.0218

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