GENERAL INFO

Title: 000253134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO2
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: -977.460076473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9377 -0.1695 -0.0006 2.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6642 -125.3229 -124.4398 12.3509 0.0055 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -977.460074300 Eh
Zero-point correction 0.335604 Eh
Thermal correction to Energy 0.355569 Eh
Thermal correction to Enthalpy 0.356513 Eh
Thermal correction to Gibbs Free Energy 0.284671 Eh
Sum of electronic and zero-point Energies -977.124471 Eh
Sum of electronic and thermal Energies -977.104506 Eh
Sum of electronic and thermal Enthalpies -977.103561 Eh
Sum of electronic and thermal Free Energies -977.175403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9387 0.1502 0.0003 2.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7952 -125.4902 -124.4399 -12.3339 -0.0032 0.0212

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