GENERAL INFO

Title: 000121733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92301
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: -594.473793413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2745 -2.2400 -2.6282 9.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7146 -66.5224 -80.7306 -5.6598 -5.1898 0.1043

JOB |

Energies

Energy Value Units
SCF Done: -594.473797728 Eh
Zero-point correction 0.233189 Eh
Thermal correction to Energy 0.247347 Eh
Thermal correction to Enthalpy 0.248291 Eh
Thermal correction to Gibbs Free Energy 0.191491 Eh
Sum of electronic and zero-point Energies -594.240609 Eh
Sum of electronic and thermal Energies -594.226451 Eh
Sum of electronic and thermal Enthalpies -594.225507 Eh
Sum of electronic and thermal Free Energies -594.282306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2001 2.6013 -2.5564 9.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1264 -67.1355 -80.7228 -7.6909 5.2974 1.1131

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