GENERAL INFO

Title: 000110804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 1
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: -881.471979652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1646 -1.3867 0.5439 4.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9581 -119.0286 -125.7963 -11.9223 -3.3831 4.6450

JOB |

Energies

Energy Value Units
SCF Done: -881.471969435 Eh
Zero-point correction 0.339999 Eh
Thermal correction to Energy 0.358588 Eh
Thermal correction to Enthalpy 0.359532 Eh
Thermal correction to Gibbs Free Energy 0.289583 Eh
Sum of electronic and zero-point Energies -881.131971 Eh
Sum of electronic and thermal Energies -881.113382 Eh
Sum of electronic and thermal Enthalpies -881.112437 Eh
Sum of electronic and thermal Free Energies -881.182386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1618 1.3711 0.6022 4.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9206 -118.4979 -126.2856 -11.9541 2.8068 -4.1633

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