GENERAL INFO

Title: 000150425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99961
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: -940.574888303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1559 -1.3346 0.6391 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8796 -125.0551 -131.9837 -9.4958 -5.4234 2.6133

JOB |

Energies

Energy Value Units
SCF Done: -940.574862974 Eh
Zero-point correction 0.354812 Eh
Thermal correction to Energy 0.375124 Eh
Thermal correction to Enthalpy 0.376068 Eh
Thermal correction to Gibbs Free Energy 0.304629 Eh
Sum of electronic and zero-point Energies -940.220051 Eh
Sum of electronic and thermal Energies -940.199739 Eh
Sum of electronic and thermal Enthalpies -940.198795 Eh
Sum of electronic and thermal Free Energies -940.270234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2319 -1.1600 0.7171 2.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7842 -126.0451 -132.2682 -7.7982 -4.9963 1.8748

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