GENERAL INFO

Title: 000135266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.310752058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8006 -2.6132 0.7758 4.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0725 -66.9545 -74.6383 7.6235 0.4066 1.6821

JOB |

Energies

Energy Value Units
SCF Done: -519.310749450 Eh
Zero-point correction 0.232435 Eh
Thermal correction to Energy 0.243527 Eh
Thermal correction to Enthalpy 0.244471 Eh
Thermal correction to Gibbs Free Energy 0.195356 Eh
Sum of electronic and zero-point Energies -519.078315 Eh
Sum of electronic and thermal Energies -519.067222 Eh
Sum of electronic and thermal Enthalpies -519.066278 Eh
Sum of electronic and thermal Free Energies -519.115394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7664 -2.7316 0.4769 4.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7533 -67.4763 -74.5992 8.1219 1.1106 1.1305

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