GENERAL INFO

Title: 000110769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88862
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: -881.473601698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 -3.4053 -1.1235 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7151 -118.4141 -126.6663 4.8508 -2.2162 -1.0624

JOB |

Energies

Energy Value Units
SCF Done: -881.473597788 Eh
Zero-point correction 0.340068 Eh
Thermal correction to Energy 0.358648 Eh
Thermal correction to Enthalpy 0.359593 Eh
Thermal correction to Gibbs Free Energy 0.289812 Eh
Sum of electronic and zero-point Energies -881.133530 Eh
Sum of electronic and thermal Energies -881.114949 Eh
Sum of electronic and thermal Enthalpies -881.114005 Eh
Sum of electronic and thermal Free Energies -881.183785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 3.3984 -1.1429 3.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6447 -118.5219 -126.7107 4.9372 2.1991 1.0871

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