GENERAL INFO

Title: 000222983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134981
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: -977.651746341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3076 4.2191 -0.6115 4.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6192 -129.9052 -121.0472 -12.4481 0.6107 -7.3169

JOB |

Energies

Energy Value Units
SCF Done: -977.651807151 Eh
Zero-point correction 0.350356 Eh
Thermal correction to Energy 0.372650 Eh
Thermal correction to Enthalpy 0.373594 Eh
Thermal correction to Gibbs Free Energy 0.295697 Eh
Sum of electronic and zero-point Energies -977.301451 Eh
Sum of electronic and thermal Energies -977.279157 Eh
Sum of electronic and thermal Enthalpies -977.278213 Eh
Sum of electronic and thermal Free Energies -977.356111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9195 2.7591 0.7270 4.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6275 -121.0222 -121.2624 2.3782 -1.0726 6.4761

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