GENERAL INFO

Title: 000025354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.170432401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 -3.8025 0.0460 3.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9967 -74.4125 -73.0560 -2.6792 -2.8509 4.7337

JOB |

Energies

Energy Value Units
SCF Done: -518.170446868 Eh
Zero-point correction 0.208806 Eh
Thermal correction to Energy 0.220663 Eh
Thermal correction to Enthalpy 0.221607 Eh
Thermal correction to Gibbs Free Energy 0.168773 Eh
Sum of electronic and zero-point Energies -517.961641 Eh
Sum of electronic and thermal Energies -517.949784 Eh
Sum of electronic and thermal Enthalpies -517.948840 Eh
Sum of electronic and thermal Free Energies -518.001674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 -3.8010 0.1041 3.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0047 -74.6106 -73.1130 -1.6829 -3.1491 4.8266

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