GENERAL INFO

Title: 000019463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -288.563023514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7339 -0.4204 0.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2321 -36.0241 -39.9372 0.0000 -0.0001 3.2719

JOB |

Energies

Energy Value Units
SCF Done: -288.563024143 Eh
Zero-point correction 0.148975 Eh
Thermal correction to Energy 0.157136 Eh
Thermal correction to Enthalpy 0.158080 Eh
Thermal correction to Gibbs Free Energy 0.117276 Eh
Sum of electronic and zero-point Energies -288.414049 Eh
Sum of electronic and thermal Energies -288.405888 Eh
Sum of electronic and thermal Enthalpies -288.404944 Eh
Sum of electronic and thermal Free Energies -288.445748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7032 0.4699 0.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2320 -35.5600 -40.3660 0.0000 0.0000 2.9590

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