GENERAL INFO

Title: 000156990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95272
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: -940.796548273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 0.1508 2.3141 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1222 -127.0666 -123.9609 -1.3789 0.6308 8.9492

JOB |

Energies

Energy Value Units
SCF Done: -940.796520681 Eh
Zero-point correction 0.369398 Eh
Thermal correction to Energy 0.388809 Eh
Thermal correction to Enthalpy 0.389753 Eh
Thermal correction to Gibbs Free Energy 0.321250 Eh
Sum of electronic and zero-point Energies -940.427122 Eh
Sum of electronic and thermal Energies -940.407711 Eh
Sum of electronic and thermal Enthalpies -940.406767 Eh
Sum of electronic and thermal Free Energies -940.475271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 0.2305 2.3073 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0286 -125.4441 -124.8164 -3.7095 2.4117 8.7388

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