GENERAL INFO

Title: 000066876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39060
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: -519.307898096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7423 -1.7622 -1.9866 2.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4323 -77.9800 -70.2456 7.7261 5.8815 -3.5139

JOB |

Energies

Energy Value Units
SCF Done: -519.307851240 Eh
Zero-point correction 0.229636 Eh
Thermal correction to Energy 0.242254 Eh
Thermal correction to Enthalpy 0.243198 Eh
Thermal correction to Gibbs Free Energy 0.189317 Eh
Sum of electronic and zero-point Energies -519.078215 Eh
Sum of electronic and thermal Energies -519.065597 Eh
Sum of electronic and thermal Enthalpies -519.064653 Eh
Sum of electronic and thermal Free Energies -519.118534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6396 2.5474 -0.8400 2.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0880 -78.8189 -69.0681 9.0707 -1.1059 -2.6961

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