GENERAL INFO

Title: 000036020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -788.109966657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8992 0.1518 1.4481 2.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9645 -109.5853 -112.7418 -2.5630 4.1108 -3.5283

JOB |

Energies

Energy Value Units
SCF Done: -788.109939897 Eh
Zero-point correction 0.317573 Eh
Thermal correction to Energy 0.334483 Eh
Thermal correction to Enthalpy 0.335427 Eh
Thermal correction to Gibbs Free Energy 0.273036 Eh
Sum of electronic and zero-point Energies -787.792367 Eh
Sum of electronic and thermal Energies -787.775457 Eh
Sum of electronic and thermal Enthalpies -787.774512 Eh
Sum of electronic and thermal Free Energies -787.836903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9178 0.0861 -1.4283 2.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0801 -109.8899 -112.7445 1.1405 -4.7593 -3.1111

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