GENERAL INFO

Title: 000121535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 1
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: -977.217216319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8700 -1.5077 2.5849 4.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3197 -126.4320 -142.4700 12.9936 -10.5351 0.9511

JOB |

Energies

Energy Value Units
SCF Done: -977.217222003 Eh
Zero-point correction 0.408256 Eh
Thermal correction to Energy 0.429448 Eh
Thermal correction to Enthalpy 0.430392 Eh
Thermal correction to Gibbs Free Energy 0.356611 Eh
Sum of electronic and zero-point Energies -976.808966 Eh
Sum of electronic and thermal Energies -976.787774 Eh
Sum of electronic and thermal Enthalpies -976.786830 Eh
Sum of electronic and thermal Free Energies -976.860611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8771 -1.7183 2.4392 4.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7880 -127.2483 -141.9255 12.9349 -10.1302 1.3429

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