GENERAL INFO

Title: 000176547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -865.428882269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3333 0.0192 -0.2246 1.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1239 -114.3748 -127.4504 -3.2084 2.6461 0.1979

JOB |

Energies

Energy Value Units
SCF Done: -865.428876143 Eh
Zero-point correction 0.352903 Eh
Thermal correction to Energy 0.370922 Eh
Thermal correction to Enthalpy 0.371867 Eh
Thermal correction to Gibbs Free Energy 0.307977 Eh
Sum of electronic and zero-point Energies -865.075974 Eh
Sum of electronic and thermal Energies -865.057954 Eh
Sum of electronic and thermal Enthalpies -865.057010 Eh
Sum of electronic and thermal Free Energies -865.120899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3250 -0.1871 0.1944 1.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1312 -113.9105 -127.5002 1.4116 -2.5835 0.7998

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