GENERAL INFO

Title: 000030658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20684
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: -711.004631070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5176 -0.5110 0.8266 1.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4652 -89.4585 -98.5625 -4.0510 -8.2901 -1.5159

JOB |

Energies

Energy Value Units
SCF Done: -711.004607905 Eh
Zero-point correction 0.295904 Eh
Thermal correction to Energy 0.312664 Eh
Thermal correction to Enthalpy 0.313608 Eh
Thermal correction to Gibbs Free Energy 0.251844 Eh
Sum of electronic and zero-point Energies -710.708704 Eh
Sum of electronic and thermal Energies -710.691944 Eh
Sum of electronic and thermal Enthalpies -710.690999 Eh
Sum of electronic and thermal Free Energies -710.752764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4947 -0.4715 -0.8631 1.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3624 -90.0599 -98.1987 4.5903 -7.9727 2.2706

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