GENERAL INFO

Title: 000049020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -977.641805836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -0.0683 3.5757 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7093 -122.7306 -121.4878 0.5086 4.7884 -7.6083

JOB |

Energies

Energy Value Units
SCF Done: -977.641745223 Eh
Zero-point correction 0.349799 Eh
Thermal correction to Energy 0.371562 Eh
Thermal correction to Enthalpy 0.372507 Eh
Thermal correction to Gibbs Free Energy 0.295762 Eh
Sum of electronic and zero-point Energies -977.291947 Eh
Sum of electronic and thermal Energies -977.270183 Eh
Sum of electronic and thermal Enthalpies -977.269239 Eh
Sum of electronic and thermal Free Energies -977.345984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0538 -1.0558 3.3338 3.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0079 -118.1332 -127.1221 -1.2583 4.5333 -6.4524

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