GENERAL INFO

Title: 000048755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -955.690679837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4698 1.3718 -0.1240 1.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6216 -135.6729 -114.8402 0.0823 -1.6192 -2.3528

JOB |

Energies

Energy Value Units
SCF Done: -955.690667086 Eh
Zero-point correction 0.333687 Eh
Thermal correction to Energy 0.354193 Eh
Thermal correction to Enthalpy 0.355137 Eh
Thermal correction to Gibbs Free Energy 0.283892 Eh
Sum of electronic and zero-point Energies -955.356980 Eh
Sum of electronic and thermal Energies -955.336474 Eh
Sum of electronic and thermal Enthalpies -955.335530 Eh
Sum of electronic and thermal Free Energies -955.406775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4489 0.9089 1.0442 1.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7735 -119.1592 -131.2249 0.8264 -0.4855 -8.9822

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