GENERAL INFO

Title: 000031057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 2
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: -956.557476410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7497 1.0459 0.4721 2.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1894 -112.4867 -131.9002 -14.2408 -1.9781 1.4650

JOB |

Energies

Energy Value Units
SCF Done: -956.557488151 Eh
Zero-point correction 0.340684 Eh
Thermal correction to Energy 0.361202 Eh
Thermal correction to Enthalpy 0.362146 Eh
Thermal correction to Gibbs Free Energy 0.290534 Eh
Sum of electronic and zero-point Energies -956.216804 Eh
Sum of electronic and thermal Energies -956.196286 Eh
Sum of electronic and thermal Enthalpies -956.195342 Eh
Sum of electronic and thermal Free Energies -956.266954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7095 -1.1526 0.4551 2.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0306 -113.5429 -131.9245 -14.2423 2.1829 -1.3669

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