GENERAL INFO

Title: 000225260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134777
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: -977.584429212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1174 2.0538 -1.3989 3.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8806 -120.6974 -131.8105 0.1883 1.1368 -2.3786

JOB |

Energies

Energy Value Units
SCF Done: -977.584386445 Eh
Zero-point correction 0.348050 Eh
Thermal correction to Energy 0.369737 Eh
Thermal correction to Enthalpy 0.370681 Eh
Thermal correction to Gibbs Free Energy 0.293635 Eh
Sum of electronic and zero-point Energies -977.236336 Eh
Sum of electronic and thermal Energies -977.214650 Eh
Sum of electronic and thermal Enthalpies -977.213705 Eh
Sum of electronic and thermal Free Energies -977.290752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 -2.2141 -1.2169 3.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0597 -120.1174 -131.6673 0.6775 -0.4501 1.8273

Report data Creative Commons License
This HTML file Creative Commons License