GENERAL INFO

Title: 000166994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -977.984943740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6907 -0.5439 -1.2640 12.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2524 -94.9445 -116.4815 -4.2452 -12.6232 0.7337

JOB |

Energies

Energy Value Units
SCF Done: -977.984950247 Eh
Zero-point correction 0.367996 Eh
Thermal correction to Energy 0.386724 Eh
Thermal correction to Enthalpy 0.387668 Eh
Thermal correction to Gibbs Free Energy 0.323526 Eh
Sum of electronic and zero-point Energies -977.616954 Eh
Sum of electronic and thermal Energies -977.598227 Eh
Sum of electronic and thermal Enthalpies -977.597282 Eh
Sum of electronic and thermal Free Energies -977.661424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3473 0.2874 1.3990 12.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1955 -94.5579 -116.6857 5.2747 11.9823 -0.0746

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