GENERAL INFO

Title: 000203324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120831
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: -955.583126656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 0.5003 0.3989 0.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1592 -130.6453 -121.7176 -2.9471 -4.0011 1.5445

JOB |

Energies

Energy Value Units
SCF Done: -955.583125076 Eh
Zero-point correction 0.328288 Eh
Thermal correction to Energy 0.350848 Eh
Thermal correction to Enthalpy 0.351792 Eh
Thermal correction to Gibbs Free Energy 0.273116 Eh
Sum of electronic and zero-point Energies -955.254837 Eh
Sum of electronic and thermal Energies -955.232277 Eh
Sum of electronic and thermal Enthalpies -955.231333 Eh
Sum of electronic and thermal Free Energies -955.310009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1580 0.4184 -0.4764 0.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6340 -130.8224 -122.0978 2.2618 -4.4724 0.3071

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