GENERAL INFO

Title: 000132641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -957.733140158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2945 6.5874 -1.9984 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6907 -141.8054 -132.6399 -1.4890 2.7201 3.2692

JOB |

Energies

Energy Value Units
SCF Done: -957.733150032 Eh
Zero-point correction 0.363117 Eh
Thermal correction to Energy 0.384327 Eh
Thermal correction to Enthalpy 0.385271 Eh
Thermal correction to Gibbs Free Energy 0.308532 Eh
Sum of electronic and zero-point Energies -957.370033 Eh
Sum of electronic and thermal Energies -957.348823 Eh
Sum of electronic and thermal Enthalpies -957.347879 Eh
Sum of electronic and thermal Free Energies -957.424618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1721 6.6276 1.8762 6.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6822 -142.1468 -132.6804 2.4031 2.9173 -3.3984

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