GENERAL INFO

Title: 000201109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -940.788526166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 0.2714 -1.5464 1.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4819 -127.9893 -120.9143 6.5010 -2.5850 -0.9793

JOB |

Energies

Energy Value Units
SCF Done: -940.788448716 Eh
Zero-point correction 0.370104 Eh
Thermal correction to Energy 0.390119 Eh
Thermal correction to Enthalpy 0.391063 Eh
Thermal correction to Gibbs Free Energy 0.317555 Eh
Sum of electronic and zero-point Energies -940.418345 Eh
Sum of electronic and thermal Energies -940.398330 Eh
Sum of electronic and thermal Enthalpies -940.397386 Eh
Sum of electronic and thermal Free Energies -940.470894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6260 -1.2375 0.9723 1.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0455 -122.8451 -125.2746 -1.4069 -7.6934 -3.4546

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