GENERAL INFO

Title: 000056825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36237
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: -956.652542363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1741 0.7174 1.5030 4.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2878 -131.2503 -132.6136 0.5982 0.7067 -0.9564

JOB |

Energies

Energy Value Units
SCF Done: -956.652470880 Eh
Zero-point correction 0.342959 Eh
Thermal correction to Energy 0.363166 Eh
Thermal correction to Enthalpy 0.364110 Eh
Thermal correction to Gibbs Free Energy 0.291474 Eh
Sum of electronic and zero-point Energies -956.309512 Eh
Sum of electronic and thermal Energies -956.289305 Eh
Sum of electronic and thermal Enthalpies -956.288360 Eh
Sum of electronic and thermal Free Energies -956.360997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1752 -0.2728 1.6408 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0576 -130.8678 -133.0787 0.7912 -0.4425 0.5364

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