GENERAL INFO

Title: 000213301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O
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: -921.892582721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1977 3.7044 0.8216 3.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2794 -128.1396 -127.4932 2.5317 -0.7436 -4.2602

JOB |

Energies

Energy Value Units
SCF Done: -921.892574241 Eh
Zero-point correction 0.386057 Eh
Thermal correction to Energy 0.408154 Eh
Thermal correction to Enthalpy 0.409098 Eh
Thermal correction to Gibbs Free Energy 0.331246 Eh
Sum of electronic and zero-point Energies -921.506518 Eh
Sum of electronic and thermal Energies -921.484420 Eh
Sum of electronic and thermal Enthalpies -921.483476 Eh
Sum of electronic and thermal Free Energies -921.561328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0961 3.6841 -0.9233 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2230 -127.6872 -127.7128 -3.2224 -0.6175 4.2590

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