GENERAL INFO

Title: 000018427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.988553126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8432 -2.9495 0.4783 7.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3564 -87.5020 -106.4813 7.4743 10.6656 -14.1577

JOB |

Energies

Energy Value Units
SCF Done: -956.988575955 Eh
Zero-point correction 0.356067 Eh
Thermal correction to Energy 0.376407 Eh
Thermal correction to Enthalpy 0.377351 Eh
Thermal correction to Gibbs Free Energy 0.304974 Eh
Sum of electronic and zero-point Energies -956.632509 Eh
Sum of electronic and thermal Energies -956.612169 Eh
Sum of electronic and thermal Enthalpies -956.611224 Eh
Sum of electronic and thermal Free Energies -956.683602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8516 6.0329 -0.3575 7.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8006 -77.4118 -114.0462 -3.7223 -12.0588 -1.5732

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