GENERAL INFO

Title: 000224691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O
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: -923.057894433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 -0.1615 2.4675 2.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2015 -127.6069 -134.3117 4.0154 6.8511 -3.3057

JOB |

Energies

Energy Value Units
SCF Done: -923.057857969 Eh
Zero-point correction 0.409181 Eh
Thermal correction to Energy 0.431306 Eh
Thermal correction to Enthalpy 0.432250 Eh
Thermal correction to Gibbs Free Energy 0.351034 Eh
Sum of electronic and zero-point Energies -922.648677 Eh
Sum of electronic and thermal Energies -922.626552 Eh
Sum of electronic and thermal Enthalpies -922.625608 Eh
Sum of electronic and thermal Free Energies -922.706824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 0.4514 -2.4283 2.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9778 -130.7188 -132.3950 -4.5909 4.9604 4.9466

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