GENERAL INFO

Title: 000060816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -939.149899108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 1.4861 -0.0144 1.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6911 -134.3681 -128.2483 11.3240 -0.0538 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -939.149898122 Eh
Zero-point correction 0.396018 Eh
Thermal correction to Energy 0.418698 Eh
Thermal correction to Enthalpy 0.419642 Eh
Thermal correction to Gibbs Free Energy 0.340835 Eh
Sum of electronic and zero-point Energies -938.753880 Eh
Sum of electronic and thermal Energies -938.731200 Eh
Sum of electronic and thermal Enthalpies -938.730256 Eh
Sum of electronic and thermal Free Energies -938.809063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8170 -1.4881 -0.0002 1.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9298 -134.3330 -128.2489 -11.2004 -0.0518 -0.0706

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