GENERAL INFO

Title: 000056352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.073554135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3497 2.1279 -1.0964 2.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9167 -98.7251 -93.0466 8.1867 -3.6591 3.9539

JOB |

Energies

Energy Value Units
SCF Done: -711.073541781 Eh
Zero-point correction 0.295920 Eh
Thermal correction to Energy 0.312396 Eh
Thermal correction to Enthalpy 0.313340 Eh
Thermal correction to Gibbs Free Energy 0.249258 Eh
Sum of electronic and zero-point Energies -710.777621 Eh
Sum of electronic and thermal Energies -710.761146 Eh
Sum of electronic and thermal Enthalpies -710.760201 Eh
Sum of electronic and thermal Free Energies -710.824284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3725 2.0644 1.2050 2.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9357 -98.4587 -93.5500 -7.3357 -3.6976 -4.3419

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