GENERAL INFO

Title: 000129105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 3
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: -976.510005141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0310 0.2289 4.1366 5.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7607 -123.5480 -123.8324 -3.5916 -6.9195 -6.3650

JOB |

Energies

Energy Value Units
SCF Done: -976.510002854 Eh
Zero-point correction 0.329301 Eh
Thermal correction to Energy 0.350274 Eh
Thermal correction to Enthalpy 0.351218 Eh
Thermal correction to Gibbs Free Energy 0.275226 Eh
Sum of electronic and zero-point Energies -976.180702 Eh
Sum of electronic and thermal Energies -976.159729 Eh
Sum of electronic and thermal Enthalpies -976.158784 Eh
Sum of electronic and thermal Free Energies -976.234777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7697 0.2127 -4.3165 5.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0839 -123.4905 -125.0849 3.0889 -7.1314 6.4013

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