GENERAL INFO

Title: 000290095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.583951495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4057 0.9922 0.9188 3.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8678 -127.1616 -127.7536 -6.2777 -2.4344 -10.2490

JOB |

Energies

Energy Value Units
SCF Done: -977.584012335 Eh
Zero-point correction 0.351440 Eh
Thermal correction to Energy 0.371781 Eh
Thermal correction to Enthalpy 0.372725 Eh
Thermal correction to Gibbs Free Energy 0.303382 Eh
Sum of electronic and zero-point Energies -977.232573 Eh
Sum of electronic and thermal Energies -977.212231 Eh
Sum of electronic and thermal Enthalpies -977.211287 Eh
Sum of electronic and thermal Free Energies -977.280630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3076 -1.1329 1.0931 3.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3063 -126.8591 -128.2569 -4.2355 0.7498 10.3024

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