GENERAL INFO

Title: 000060586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -285.247504416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2229 1.8746 -0.7178 3.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1654 -34.3893 -26.9404 -2.7940 -2.4383 0.1598

JOB |

Energies

Energy Value Units
SCF Done: -285.247494971 Eh
Zero-point correction 0.099944 Eh
Thermal correction to Energy 0.105993 Eh
Thermal correction to Enthalpy 0.106937 Eh
Thermal correction to Gibbs Free Energy 0.070870 Eh
Sum of electronic and zero-point Energies -285.147550 Eh
Sum of electronic and thermal Energies -285.141502 Eh
Sum of electronic and thermal Enthalpies -285.140558 Eh
Sum of electronic and thermal Free Energies -285.176625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4513 -1.2544 0.9649 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6300 -32.6843 -28.9752 4.5092 1.2994 2.5840

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