GENERAL INFO

Title: 000155306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -954.442106113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8397 -0.5249 3.2668 8.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2224 -128.4066 -121.1295 9.0492 -10.1805 6.8095

JOB |

Energies

Energy Value Units
SCF Done: -954.442084867 Eh
Zero-point correction 0.312874 Eh
Thermal correction to Energy 0.332239 Eh
Thermal correction to Enthalpy 0.333184 Eh
Thermal correction to Gibbs Free Energy 0.261825 Eh
Sum of electronic and zero-point Energies -954.129211 Eh
Sum of electronic and thermal Energies -954.109845 Eh
Sum of electronic and thermal Enthalpies -954.108901 Eh
Sum of electronic and thermal Free Energies -954.180260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6986 0.9104 -3.5077 8.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3840 -129.9710 -120.2056 -10.3655 8.5549 5.5748

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