GENERAL INFO

Title: 000178138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 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: -790.524650950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5088 -0.3267 3.4949 4.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7362 -114.4640 -116.0292 -3.0186 -4.9851 1.5289

JOB |

Energies

Energy Value Units
SCF Done: -790.524555628 Eh
Zero-point correction 0.361568 Eh
Thermal correction to Energy 0.380170 Eh
Thermal correction to Enthalpy 0.381115 Eh
Thermal correction to Gibbs Free Energy 0.312016 Eh
Sum of electronic and zero-point Energies -790.162987 Eh
Sum of electronic and thermal Energies -790.144385 Eh
Sum of electronic and thermal Enthalpies -790.143441 Eh
Sum of electronic and thermal Free Energies -790.212540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5905 2.3762 -2.5014 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4946 -116.7698 -113.9902 0.1237 5.0941 1.2330

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