GENERAL INFO

Title: 000209971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122615
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: -711.012015665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8767 2.4027 -0.5405 5.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8635 -94.4891 -98.5560 12.1222 -2.4183 1.9479

JOB |

Energies

Energy Value Units
SCF Done: -711.012004974 Eh
Zero-point correction 0.293746 Eh
Thermal correction to Energy 0.311293 Eh
Thermal correction to Enthalpy 0.312237 Eh
Thermal correction to Gibbs Free Energy 0.245958 Eh
Sum of electronic and zero-point Energies -710.718259 Eh
Sum of electronic and thermal Energies -710.700712 Eh
Sum of electronic and thermal Enthalpies -710.699768 Eh
Sum of electronic and thermal Free Energies -710.766046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0232 -2.1439 0.1220 5.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3361 -93.0877 -97.8848 11.7377 2.1252 -1.5110

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