GENERAL INFO

Title: 000175737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -977.624114059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7593 -0.0381 -0.4592 9.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8216 -123.4878 -132.3240 -0.5569 -1.8612 2.9872

JOB |

Energies

Energy Value Units
SCF Done: -977.624002261 Eh
Zero-point correction 0.354299 Eh
Thermal correction to Energy 0.373363 Eh
Thermal correction to Enthalpy 0.374307 Eh
Thermal correction to Gibbs Free Energy 0.305809 Eh
Sum of electronic and zero-point Energies -977.269703 Eh
Sum of electronic and thermal Energies -977.250639 Eh
Sum of electronic and thermal Enthalpies -977.249695 Eh
Sum of electronic and thermal Free Energies -977.318193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7552 0.0911 -0.5170 9.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7829 -122.6721 -133.1664 -0.8582 2.1050 -1.0458

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