GENERAL INFO

Title: 000065675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 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: -901.316384848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0448 -2.0743 -0.2239 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0325 -125.0176 -122.6315 1.2145 8.6592 -5.2484

JOB |

Energies

Energy Value Units
SCF Done: -901.316403579 Eh
Zero-point correction 0.324144 Eh
Thermal correction to Energy 0.343931 Eh
Thermal correction to Enthalpy 0.344876 Eh
Thermal correction to Gibbs Free Energy 0.270345 Eh
Sum of electronic and zero-point Energies -900.992259 Eh
Sum of electronic and thermal Energies -900.972472 Eh
Sum of electronic and thermal Enthalpies -900.971528 Eh
Sum of electronic and thermal Free Energies -901.046059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 1.9156 -0.0130 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3522 -125.4555 -122.3650 4.3642 -8.3603 3.6641

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