GENERAL INFO

Title: 000068842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.509588348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9410 2.2859 -2.1638 3.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0364 -78.1642 -74.8824 9.9123 -6.2517 -1.0351

JOB |

Energies

Energy Value Units
SCF Done: -594.509590271 Eh
Zero-point correction 0.233147 Eh
Thermal correction to Energy 0.247351 Eh
Thermal correction to Enthalpy 0.248296 Eh
Thermal correction to Gibbs Free Energy 0.192465 Eh
Sum of electronic and zero-point Energies -594.276443 Eh
Sum of electronic and thermal Energies -594.262239 Eh
Sum of electronic and thermal Enthalpies -594.261295 Eh
Sum of electronic and thermal Free Energies -594.317126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0630 -0.1379 3.0661 3.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5474 -76.9130 -76.5479 -0.4979 12.0092 0.0321

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