GENERAL INFO

Title: 000060330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1128.65872089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 -2.2329 1.8633 3.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9346 -135.2296 -157.1317 -7.7662 -10.2634 1.5335

JOB |

Energies

Energy Value Units
SCF Done: -1128.65866098 Eh
Zero-point correction 0.432796 Eh
Thermal correction to Energy 0.457641 Eh
Thermal correction to Enthalpy 0.458585 Eh
Thermal correction to Gibbs Free Energy 0.375570 Eh
Sum of electronic and zero-point Energies -1128.225865 Eh
Sum of electronic and thermal Energies -1128.201020 Eh
Sum of electronic and thermal Enthalpies -1128.200076 Eh
Sum of electronic and thermal Free Energies -1128.283091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0095 -2.5218 1.4499 3.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0182 -136.5977 -155.7434 -6.1408 -11.5127 5.2610

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