GENERAL INFO

Title: 000282673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO3
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: -975.201384158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8297 0.1005 -0.5591 1.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3919 -124.2316 -134.8159 -3.1339 -8.0821 0.9820

JOB |

Energies

Energy Value Units
SCF Done: -975.201372378 Eh
Zero-point correction 0.303652 Eh
Thermal correction to Energy 0.325128 Eh
Thermal correction to Enthalpy 0.326072 Eh
Thermal correction to Gibbs Free Energy 0.251118 Eh
Sum of electronic and zero-point Energies -974.897720 Eh
Sum of electronic and thermal Energies -974.876245 Eh
Sum of electronic and thermal Enthalpies -974.875301 Eh
Sum of electronic and thermal Free Energies -974.950254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8432 0.1315 0.5327 1.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2378 -124.8225 -133.9792 0.2992 -8.6857 -1.9280

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