GENERAL INFO

Title: 000199080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 3
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: -1087.05603358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8372 -1.7176 -0.1602 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0326 -136.2177 -144.3140 10.0840 4.2519 5.2143

JOB |

Energies

Energy Value Units
SCF Done: -1087.05604476 Eh
Zero-point correction 0.366031 Eh
Thermal correction to Energy 0.387162 Eh
Thermal correction to Enthalpy 0.388106 Eh
Thermal correction to Gibbs Free Energy 0.312131 Eh
Sum of electronic and zero-point Energies -1086.690014 Eh
Sum of electronic and thermal Energies -1086.668883 Eh
Sum of electronic and thermal Enthalpies -1086.667939 Eh
Sum of electronic and thermal Free Energies -1086.743913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8288 -1.6799 -0.4512 3.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1533 -138.0726 -142.4656 9.3680 5.7354 6.3625

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