GENERAL INFO

Title: 000034139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 3
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: -981.254419230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6523 2.1127 0.2456 2.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5027 -141.0763 -133.5737 -3.8256 0.5952 -0.0425

JOB |

Energies

Energy Value Units
SCF Done: -981.254299111 Eh
Zero-point correction 0.419504 Eh
Thermal correction to Energy 0.441479 Eh
Thermal correction to Enthalpy 0.442423 Eh
Thermal correction to Gibbs Free Energy 0.367264 Eh
Sum of electronic and zero-point Energies -980.834795 Eh
Sum of electronic and thermal Energies -980.812820 Eh
Sum of electronic and thermal Enthalpies -980.811876 Eh
Sum of electronic and thermal Free Energies -980.887035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6864 -2.0305 -0.5352 2.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2638 -141.3267 -133.8773 4.4743 1.0437 -1.4135

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