GENERAL INFO

Title: 000027577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -861.766123231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5820 -1.1096 -3.4744 5.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8372 -113.7974 -126.7148 2.5057 1.7658 4.9342

JOB |

Energies

Energy Value Units
SCF Done: -861.766090466 Eh
Zero-point correction 0.363465 Eh
Thermal correction to Energy 0.383643 Eh
Thermal correction to Enthalpy 0.384587 Eh
Thermal correction to Gibbs Free Energy 0.312320 Eh
Sum of electronic and zero-point Energies -861.402625 Eh
Sum of electronic and thermal Energies -861.382447 Eh
Sum of electronic and thermal Enthalpies -861.381503 Eh
Sum of electronic and thermal Free Energies -861.453770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6088 -1.9474 -3.0537 5.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3416 -112.1210 -128.3618 1.9651 0.5859 1.6483

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