GENERAL INFO

Title: 000287062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.436708955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5240 -1.2944 0.6967 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0362 -136.8297 -116.6052 6.3067 -9.4269 -0.9961

JOB |

Energies

Energy Value Units
SCF Done: -976.436653820 Eh
Zero-point correction 0.328513 Eh
Thermal correction to Energy 0.349115 Eh
Thermal correction to Enthalpy 0.350059 Eh
Thermal correction to Gibbs Free Energy 0.278699 Eh
Sum of electronic and zero-point Energies -976.108141 Eh
Sum of electronic and thermal Energies -976.087539 Eh
Sum of electronic and thermal Enthalpies -976.086595 Eh
Sum of electronic and thermal Free Energies -976.157955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6786 -1.1682 -0.5506 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8289 -120.4540 -130.7802 13.5860 1.9277 -8.6190

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