GENERAL INFO

Title: 000150418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.575987864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9853 4.3178 1.7031 4.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1236 -128.1427 -131.7704 17.7774 13.4981 -5.1450

JOB |

Energies

Energy Value Units
SCF Done: -940.575985933 Eh
Zero-point correction 0.354665 Eh
Thermal correction to Energy 0.374704 Eh
Thermal correction to Enthalpy 0.375649 Eh
Thermal correction to Gibbs Free Energy 0.305249 Eh
Sum of electronic and zero-point Energies -940.221321 Eh
Sum of electronic and thermal Energies -940.201282 Eh
Sum of electronic and thermal Enthalpies -940.200337 Eh
Sum of electronic and thermal Free Energies -940.270737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9628 4.1559 -2.0783 4.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3098 -126.9999 -132.9160 -15.4436 14.2859 4.8254

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