GENERAL INFO

Title: 000093693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64985
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: -956.607110581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8991 7.5735 1.9684 7.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3976 -141.1833 -127.9102 -8.5901 -0.9039 -11.8895

JOB |

Energies

Energy Value Units
SCF Done: -956.607080237 Eh
Zero-point correction 0.340752 Eh
Thermal correction to Energy 0.362060 Eh
Thermal correction to Enthalpy 0.363004 Eh
Thermal correction to Gibbs Free Energy 0.288844 Eh
Sum of electronic and zero-point Energies -956.266328 Eh
Sum of electronic and thermal Energies -956.245020 Eh
Sum of electronic and thermal Enthalpies -956.244076 Eh
Sum of electronic and thermal Free Energies -956.318236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9444 -7.6804 -1.4678 7.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4887 -143.7646 -126.1984 9.1336 0.9353 -10.3512

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